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Analogs

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Popular Name: (7R)-N2-cyclopropyl-N2,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N2,5,5-trime…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.90 5.5 -45.64 3 3 1 44 252.407 2 ↓
Hi High (pH 8-9.5) 0.90 5.17 -6.35 2 3 0 42 251.399 2 ↓
Mid Mid (pH 6-8) 0.90 5.91 -92.76 4 3 2 45 253.415 2 ↓

Analogs

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Popular Name: (7S)-N2-cyclopropyl-N2,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N2,5,5-trime…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.90 5.5 -45.69 3 3 1 44 252.407 2 ↓
Hi High (pH 8-9.5) 0.90 5.18 -5.15 2 3 0 42 251.399 2 ↓
Mid Mid (pH 6-8) 0.90 5.91 -92.94 4 3 2 45 253.415 2 ↓

Analogs

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Popular Name: (7R)-N2-cyclopropyl-N2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N2-methyl-4,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.01 4.62 -45.16 3 3 1 44 224.353 2 ↓
Hi High (pH 8-9.5) 0.01 4.29 -6.77 2 3 0 42 223.345 2 ↓
Mid Mid (pH 6-8) 0.01 5.03 -91.2 4 3 2 45 225.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-cyclopropyl-N2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N2-methyl-4,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.01 4.62 -45.15 3 3 1 44 224.353 2 ↓
Hi High (pH 8-9.5) 0.01 4.3 -5.58 2 3 0 42 223.345 2 ↓
Mid Mid (pH 6-8) 0.01 5.03 -91.27 4 3 2 45 225.361 2 ↓

Analogs

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Popular Name: (7R)-N2-cyclopropyl-5,5-dimethyl-N2-propyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-5,5-dimethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 7.12 -44.85 3 3 1 44 280.461 4 ↓
Hi High (pH 8-9.5) 1.77 6.78 -5.92 2 3 0 42 279.453 4 ↓
Mid Mid (pH 6-8) 1.77 7.52 -93.46 4 3 2 45 281.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-cyclopropyl-5,5-dimethyl-N2-propyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-5,5-dimethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 7.12 -44.99 3 3 1 44 280.461 4 ↓
Hi High (pH 8-9.5) 1.77 6.79 -4.67 2 3 0 42 279.453 4 ↓
Mid Mid (pH 6-8) 1.77 7.52 -93.59 4 3 2 45 281.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-cyclopropyl-N2-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N2-propyl-4,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.89 6.24 -44.33 3 3 1 44 252.407 4 ↓
Hi High (pH 8-9.5) 0.89 5.9 -6.27 2 3 0 42 251.399 4 ↓
Mid Mid (pH 6-8) 0.89 6.65 -91.82 4 3 2 45 253.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-cyclopropyl-N2-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N2-propyl-4,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.89 6.24 -44.47 3 3 1 44 252.407 4 ↓
Hi High (pH 8-9.5) 0.89 5.91 -5.04 2 3 0 42 251.399 4 ↓
Mid Mid (pH 6-8) 0.89 6.65 -91.97 4 3 2 45 253.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-cyclopropyl-N2-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N2-ethyl-5,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.27 6.36 -45.14 3 3 1 44 266.434 3 ↓
Hi High (pH 8-9.5) 1.27 6.02 -6.12 2 3 0 42 265.426 3 ↓
Mid Mid (pH 6-8) 1.27 6.81 -92.79 4 3 2 45 267.442 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-cyclopropyl-N2-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N2-ethyl-5,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.27 6.36 -45.19 3 3 1 44 266.434 3 ↓
Hi High (pH 8-9.5) 1.27 6.03 -4.98 2 3 0 42 265.426 3 ↓
Mid Mid (pH 6-8) 1.27 6.81 -92.87 4 3 2 45 267.442 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-cyclopropyl-N2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N2-ethyl-4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.38 5.48 -44.61 3 3 1 44 238.38 3 ↓
Hi High (pH 8-9.5) 0.38 5.15 -6.53 2 3 0 42 237.372 3 ↓
Mid Mid (pH 6-8) 0.38 5.93 -91.19 4 3 2 45 239.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-cyclopropyl-N2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N2-ethyl-4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.38 5.48 -44.75 3 3 1 44 238.38 3 ↓
Hi High (pH 8-9.5) 0.38 5.15 -5.36 2 3 0 42 237.372 3 ↓
Mid Mid (pH 6-8) 0.38 5.93 -91.26 4 3 2 45 239.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-cyclopropyl-5,5-dimethyl-N2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diam (7R)-N2-cyclopropyl-5,5-dimethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.82 6.58 -46.78 3 3 1 44 320.404 4 ↓
Mid Mid (pH 6-8) 1.82 6.25 -7.2 2 3 0 42 319.396 4 ↓
Lo Low (pH 4.5-6) 1.82 7.05 -99.56 4 3 2 45 321.412 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-cyclopropyl-5,5-dimethyl-N2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-1,3-benzothiazole-2,7-diam (7S)-N2-cyclopropyl-5,5-dimethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.82 7.28 -46.99 3 3 1 44 320.404 4 ↓
Mid Mid (pH 6-8) 1.82 6.96 -5.68 2 3 0 42 319.396 4 ↓
Lo Low (pH 4.5-6) 1.82 7.18 -99.38 4 3 2 45 321.412 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-cyclopropyl-N2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N2-(2,2,2-tr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.93 5.7 -46.39 3 3 1 44 292.35 4 ↓
Mid Mid (pH 6-8) 0.93 5.38 -7.64 2 3 0 42 291.342 4 ↓
Lo Low (pH 4.5-6) 0.93 6.17 -97.7 4 3 2 45 293.358 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-cyclopropyl-N2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N2-(2,2,2-tr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.93 5.7 -47.4 3 3 1 44 292.35 4 ↓
Mid Mid (pH 6-8) 0.93 5.38 -6.46 2 3 0 42 291.342 4 ↓
Lo Low (pH 4.5-6) 0.93 6.17 -96.98 4 3 2 45 293.358 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-butyl-N2-cyclopropyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2-butyl-N2-cyclopropyl-5,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.34 7.89 -44.83 3 3 1 44 294.488 5 ↓
Hi High (pH 8-9.5) 2.34 7.55 -5.8 2 3 0 42 293.48 5 ↓
Mid Mid (pH 6-8) 2.34 8.29 -94.02 4 3 2 45 295.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-butyl-N2-cyclopropyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2-butyl-N2-cyclopropyl-5,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.34 7.89 -45.04 3 3 1 44 294.488 5 ↓
Hi High (pH 8-9.5) 2.34 7.56 -4.6 2 3 0 42 293.48 5 ↓
Mid Mid (pH 6-8) 2.34 8.3 -94.12 4 3 2 45 295.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-butyl-N2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-butyl-N2-cyclopropyl-4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 7.01 -44.36 3 3 1 44 266.434 5 ↓
Hi High (pH 8-9.5) 1.45 6.67 -6.15 2 3 0 42 265.426 5 ↓
Mid Mid (pH 6-8) 1.45 7.42 -92.39 4 3 2 45 267.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-butyl-N2-cyclopropyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-butyl-N2-cyclopropyl-4,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.45 7.01 -44.56 3 3 1 44 266.434 5 ↓
Hi High (pH 8-9.5) 1.45 6.68 -5.02 2 3 0 42 265.426 5 ↓
Mid Mid (pH 6-8) 1.45 7.42 -92.49 4 3 2 45 267.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-cyclopropyl-N2-isobutyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N2-isobutyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.02 7.22 -44.93 3 3 1 44 294.488 4 ↓
Hi High (pH 8-9.5) 2.02 6.9 -5.9 2 3 0 42 293.48 4 ↓
Mid Mid (pH 6-8) 2.02 7.92 -93.67 4 3 2 45 295.496 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-cyclopropyl-N2-isobutyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N2-isobutyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.02 7.23 -44.94 3 3 1 44 294.488 4 ↓
Hi High (pH 8-9.5) 2.02 6.9 -4.68 2 3 0 42 293.48 4 ↓
Mid Mid (pH 6-8) 2.02 7.93 -93.73 4 3 2 45 295.496 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-cyclopropyl-N2-isobutyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N2-isobutyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.13 7.38 -43.36 3 3 1 44 266.434 4 ↓
Hi High (pH 8-9.5) 1.13 7.05 -5.71 2 3 0 42 265.426 4 ↓
Mid Mid (pH 6-8) 1.13 7.05 -92.01 4 3 2 45 267.442 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-cyclopropyl-N2-isobutyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N2-isobutyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.13 7.38 -43.62 3 3 1 44 266.434 4 ↓
Hi High (pH 8-9.5) 1.13 7.06 -4.61 2 3 0 42 265.426 4 ↓
Mid Mid (pH 6-8) 1.13 7.05 -92.08 4 3 2 45 267.442 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-cyclopropyl-N2-(2-methoxyethyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N2-(2-methox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.88 5.74 -46.75 3 4 1 53 296.46 5 ↓
Hi High (pH 8-9.5) 0.88 5.41 -6.72 2 4 0 51 295.452 5 ↓
Mid Mid (pH 6-8) 0.88 6.17 -94.08 4 4 2 54 297.468 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-cyclopropyl-N2-(2-methoxyethyl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N2-(2-methox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.88 5.74 -46.93 3 4 1 53 296.46 5 ↓
Hi High (pH 8-9.5) 0.88 5.41 -5.57 2 4 0 51 295.452 5 ↓
Mid Mid (pH 6-8) 0.88 6.17 -94.11 4 4 2 54 297.468 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-cyclopropyl-N2-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N2-(2-methox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.01 4.87 -46.24 3 4 1 53 268.406 5 ↓
Mid Mid (pH 6-8) -0.01 4.53 -7.12 2 4 0 51 267.398 5 ↓
Mid Mid (pH 6-8) -0.01 5.29 -92.53 4 4 2 54 269.414 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-cyclopropyl-N2-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N2-(2-methox…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.01 4.87 -46.42 3 4 1 53 268.406 5 ↓
Mid Mid (pH 6-8) -0.01 4.54 -5.85 2 4 0 51 267.398 5 ↓
Mid Mid (pH 6-8) -0.01 5.3 -92.54 4 4 2 54 269.414 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-cyclopropyl-N2,N7,5,5-tetramethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N2,N7,5,5-te…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.15 7.25 -39.86 2 3 1 33 266.434 3 ↓
Hi High (pH 8-9.5) 3.15 5.83 -6.59 1 3 0 28 265.426 3 ↓
Mid Mid (pH 6-8) 3.15 7.67 -86.41 3 3 2 34 267.442 3 ↓

Analogs

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Popular Name: (7S)-N2-cyclopropyl-N2,N7,5,5-tetramethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N2,N7,5,5-te…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.15 7.25 -39.88 2 3 1 33 266.434 3 ↓
Hi High (pH 8-9.5) 3.15 5.84 -5.17 1 3 0 28 265.426 3 ↓
Mid Mid (pH 6-8) 3.15 7.67 -86.51 3 3 2 34 267.442 3 ↓

Analogs

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Popular Name: (7R)-N2-cyclopropyl-N7-ethyl-N2,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N7-ethyl-N2,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.53 8.13 -38.25 2 3 1 33 280.461 4 ↓
Hi High (pH 8-9.5) 3.53 6.79 -4.98 1 3 0 28 279.453 4 ↓
Mid Mid (pH 6-8) 3.53 8.54 -85.77 3 3 2 34 281.469 4 ↓

Analogs

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Popular Name: (7S)-N2-cyclopropyl-N7-ethyl-N2,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N7-ethyl-N2,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.53 8.1 -38.27 2 3 1 33 280.461 4 ↓
Hi High (pH 8-9.5) 3.53 6.76 -6.4 1 3 0 28 279.453 4 ↓
Mid Mid (pH 6-8) 3.53 8.52 -85.77 3 3 2 34 281.469 4 ↓

Analogs

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Popular Name: (7R)-N2-cyclopropyl-N2,5,5-trimethyl-N7-propyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N2,5,5-trime…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.03 9.28 -87.28 3 3 2 34 295.496 5 ↓
Hi High (pH 8-9.5) 4.03 7.53 -4.87 1 3 0 28 293.48 5 ↓
Mid Mid (pH 6-8) 4.03 8.87 -38.75 2 3 1 33 294.488 5 ↓

Analogs

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Popular Name: (7S)-N2-cyclopropyl-N2,5,5-trimethyl-N7-propyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N2,5,5-trime…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.03 9.28 -87.39 3 3 2 34 295.496 5 ↓
Hi High (pH 8-9.5) 4.03 7.53 -6.27 1 3 0 28 293.48 5 ↓
Mid Mid (pH 6-8) 4.03 8.87 -38.73 2 3 1 33 294.488 5 ↓

Analogs

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Popular Name: (7R)-N2-cyclopropyl-N2,N7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N2,N7-dimeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.26 6.36 -39.48 2 3 1 33 238.38 3 ↓
Hi High (pH 8-9.5) 2.26 4.96 -5.56 1 3 0 28 237.372 3 ↓
Mid Mid (pH 6-8) 2.26 6.78 -85.11 3 3 2 34 239.388 3 ↓

Analogs

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Popular Name: (7S)-N2-cyclopropyl-N2,N7-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N2,N7-dimeth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.26 6.36 -39.53 2 3 1 33 238.38 3 ↓
Hi High (pH 8-9.5) 2.26 4.95 -7.03 1 3 0 28 237.372 3 ↓
Mid Mid (pH 6-8) 2.26 6.79 -85.26 3 3 2 34 239.388 3 ↓

Analogs

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Popular Name: (7R)-N2-cyclopropyl-N7-ethyl-N2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N7-ethyl-N2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.64 7.24 -38.01 2 3 1 33 252.407 4 ↓
Hi High (pH 8-9.5) 2.64 5.9 -5.43 1 3 0 28 251.399 4 ↓
Mid Mid (pH 6-8) 2.64 7.65 -84.71 3 3 2 34 253.415 4 ↓

Analogs

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Popular Name: (7S)-N2-cyclopropyl-N7-ethyl-N2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N7-ethyl-N2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.64 7.22 -38.01 2 3 1 33 252.407 4 ↓
Hi High (pH 8-9.5) 2.64 5.87 -6.83 1 3 0 28 251.399 4 ↓
Mid Mid (pH 6-8) 2.64 7.63 -84.7 3 3 2 34 253.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-cyclopropyl-N2-methyl-N7-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N2-methyl-N7…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.14 7.98 -38.55 2 3 1 33 266.434 5 ↓
Hi High (pH 8-9.5) 3.14 6.64 -5.25 1 3 0 28 265.426 5 ↓
Mid Mid (pH 6-8) 3.14 8.39 -86.08 3 3 2 34 267.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-cyclopropyl-N2-methyl-N7-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N2-methyl-N7…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.14 7.98 -38.56 2 3 1 33 266.434 5 ↓
Hi High (pH 8-9.5) 3.14 6.64 -6.73 1 3 0 28 265.426 5 ↓
Mid Mid (pH 6-8) 3.14 8.39 -86.25 3 3 2 34 267.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-cyclopropyl-N7,5,5-trimethyl-N2-propyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N7,5,5-trime…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.03 8.88 -39.06 2 3 1 33 294.488 5 ↓
Hi High (pH 8-9.5) 4.03 7.45 -6.16 1 3 0 28 293.48 5 ↓
Mid Mid (pH 6-8) 4.03 9.27 -86.99 3 3 2 34 295.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-cyclopropyl-N7,5,5-trimethyl-N2-propyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N7,5,5-trime…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.03 8.87 -39.2 2 3 1 33 294.488 5 ↓
Hi High (pH 8-9.5) 4.03 7.46 -4.66 1 3 0 28 293.48 5 ↓
Mid Mid (pH 6-8) 4.03 9.28 -87.11 3 3 2 34 295.496 5 ↓

Analogs

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Popular Name: (7R)-N2-cyclopropyl-N7-ethyl-5,5-dimethyl-N2-propyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N7-ethyl-5,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.40 10.07 -86.28 3 3 2 34 309.523 6 ↓
Hi High (pH 8-9.5) 4.40 8.31 -6.08 1 3 0 28 307.507 6 ↓
Mid Mid (pH 6-8) 4.40 9.64 -37.42 2 3 1 33 308.515 6 ↓

Analogs

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Popular Name: (7S)-N2-cyclopropyl-N7-ethyl-5,5-dimethyl-N2-propyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N7-ethyl-5,5…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.40 10.08 -86.05 3 3 2 34 309.523 6 ↓
Hi High (pH 8-9.5) 4.40 8.32 -4.65 1 3 0 28 307.507 6 ↓
Mid Mid (pH 6-8) 4.40 9.66 -37.7 2 3 1 33 308.515 6 ↓

Analogs

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Popular Name: (7R)-N2-cyclopropyl-N7-methyl-N2-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N7-methyl-N2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.14 7.99 -38.74 2 3 1 33 266.434 5 ↓
Hi High (pH 8-9.5) 3.14 6.56 -6.61 1 3 0 28 265.426 5 ↓
Mid Mid (pH 6-8) 3.14 8.39 -85.7 3 3 2 34 267.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-cyclopropyl-N7-methyl-N2-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N7-methyl-N2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.14 7.98 -38.89 2 3 1 33 266.434 5 ↓
Hi High (pH 8-9.5) 3.14 6.57 -5.03 1 3 0 28 265.426 5 ↓
Mid Mid (pH 6-8) 3.14 8.39 -85.85 3 3 2 34 267.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-N2-cyclopropyl-N7-ethyl-N2-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N7-ethyl-N2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.52 8.76 -37.22 2 3 1 33 280.461 6 ↓
Hi High (pH 8-9.5) 3.52 7.43 -6.58 1 3 0 28 279.453 6 ↓
Mid Mid (pH 6-8) 3.52 9.19 -85.19 3 3 2 34 281.469 6 ↓

Analogs

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Popular Name: (7S)-N2-cyclopropyl-N7-ethyl-N2-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N7-ethyl-N2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.52 8.77 -37.41 2 3 1 33 280.461 6 ↓
Hi High (pH 8-9.5) 3.52 7.43 -5.03 1 3 0 28 279.453 6 ↓
Mid Mid (pH 6-8) 3.52 9.2 -84.95 3 3 2 34 281.469 6 ↓

Analogs

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Popular Name: (7R)-N2-cyclopropyl-N2,N7-dipropyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7R)-N2-cyclopropyl-N2,N7-diprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.02 9.53 -37.88 2 3 1 33 294.488 7 ↓
Hi High (pH 8-9.5) 4.02 8.19 -4.9 1 3 0 28 293.48 7 ↓
Mid Mid (pH 6-8) 4.02 9.97 -86.82 3 3 2 34 295.496 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-N2-cyclopropyl-N2,N7-dipropyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (7S)-N2-cyclopropyl-N2,N7-diprop…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.02 9.67 -37.95 2 3 1 33 294.488 7 ↓
Hi High (pH 8-9.5) 4.02 8.24 -6.21 1 3 0 28 293.48 7 ↓
Mid Mid (pH 6-8) 4.02 10.1 -86.72 3 3 2 34 295.496 7 ↓

Parameters Provided:

ring.id = 158258
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 158258 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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