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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(1,4-diazepan-1-yl)-4,5-dimethyl-thiazole 2-(1,4-diazepan-1-yl)-4,5-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) 1.10 5.52 -42.75 2 3 1 33 212.342 1 ↓
Hi High (pH 8-9.5) 1.10 4.25 -6.27 1 3 0 28 211.334 1 ↓
Lo Low (pH 4.5-6) 1.10 5.93 -88.14 3 3 2 34 213.35 1 ↓

Analogs

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Popular Name: 2-(4-thiazol-2-yl-1,4-diazepan-1-yl)acetamide 2-(4-thiazol-2-yl-1,4-diazepan-1…

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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 3.17 -38.88 3 5 1 64 241.34 3 ↓
Hi High (pH 8-9.5) -0.01 1.55 -9.41 2 5 0 62 240.332 3 ↓
Lo Low (pH 4.5-6) -0.01 3.62 -90.99 4 5 2 65 242.348 3 ↓

Analogs

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Popular Name: 2-(4-methyl-1,4-diazepan-1-yl)thiazole-5-carbaldehyde 2-(4-methyl-1,4-diazepan-1-yl)th…

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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) 1.28 6.29 -44.99 1 4 1 38 226.325 2 ↓
Mid Mid (pH 6-8) 1.28 4.3 -7.83 0 4 0 36 225.317 2 ↓

Analogs

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Popular Name: 1-[2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]ethanone 1-[2-(4-methyl-1,4-diazepan-1-yl…

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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) 1.39 6.97 -46.32 1 4 1 38 240.352 2 ↓
Mid Mid (pH 6-8) 1.39 5.01 -9.31 0 4 0 36 239.344 2 ↓

Analogs

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Popular Name: 1-[4-methyl-2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]ethanone 1-[4-methyl-2-(4-methyl-1,4-diaz…

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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) 1.62 7.59 -45.13 1 4 1 38 254.379 2 ↓
Mid Mid (pH 6-8) 1.62 5.63 -7.67 0 4 0 36 253.371 2 ↓

Analogs

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Popular Name: (1R)-1-[4-methyl-2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]ethanamine (1R)-1-[4-methyl-2-(4-methyl-1,4…

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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) -0.42 5.74 -87.55 4 4 2 48 256.419 2 ↓
Hi High (pH 8-9.5) -0.42 3.43 -5.63 2 4 0 45 254.403 2 ↓
Mid Mid (pH 6-8) -0.42 3.77 -43.52 3 4 1 47 255.411 2 ↓

Analogs

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Popular Name: [2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]methanamine [2-(4-methyl-1,4-diazepan-1-yl)t…

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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) 0.68 4.59 -90.11 4 4 2 48 228.365 2 ↓
Hi High (pH 8-9.5) 0.68 2.21 -5.44 2 4 0 45 226.349 2 ↓
Mid Mid (pH 6-8) 0.68 4.18 -38.36 3 4 1 47 227.357 2 ↓

Analogs

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Popular Name: (1S)-1-[2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]ethanamine (1S)-1-[2-(4-methyl-1,4-diazepan…

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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) -0.64 5.23 -87.54 4 4 2 48 242.392 2 ↓
Hi High (pH 8-9.5) -0.64 2.95 -5.46 2 4 0 45 240.376 2 ↓
Mid Mid (pH 6-8) -0.64 4.9 -38.36 3 4 1 47 241.384 2 ↓

Analogs

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Popular Name: (1R)-1-[2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]ethanamine (1R)-1-[2-(4-methyl-1,4-diazepan…

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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) -0.64 5.23 -88.81 4 4 2 48 242.392 2 ↓
Hi High (pH 8-9.5) -0.64 2.94 -5.13 2 4 0 45 240.376 2 ↓
Mid Mid (pH 6-8) -0.64 4.89 -38.22 3 4 1 47 241.384 2 ↓

Analogs

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Popular Name: (1R)-N-methyl-1-[4-methyl-2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]ethanamine (1R)-N-methyl-1-[4-methyl-2-(4-m…

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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) 1.84 7.46 -82.68 3 4 2 37 270.446 3 ↓
Hi High (pH 8-9.5) 1.84 4.21 -5.77 1 4 0 31 268.43 3 ↓
Mid Mid (pH 6-8) 1.84 5.49 -38.24 2 4 1 36 269.438 3 ↓

Analogs

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Popular Name: (1S)-N-ethyl-1-[4-methyl-2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]ethanamine (1S)-N-ethyl-1-[4-methyl-2-(4-me…

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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) 2.21 8.29 -83.09 3 4 2 37 284.473 4 ↓
Hi High (pH 8-9.5) 2.21 5.14 -5.44 1 4 0 31 282.457 4 ↓
Mid Mid (pH 6-8) 2.21 6.32 -37.1 2 4 1 36 283.465 4 ↓

Analogs

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Popular Name: (1R)-N-ethyl-1-[4-methyl-2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]ethanamine (1R)-N-ethyl-1-[4-methyl-2-(4-me…

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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) 2.21 8.31 -81.51 3 4 2 37 284.473 4 ↓
Hi High (pH 8-9.5) 2.21 5.13 -4.69 1 4 0 31 282.457 4 ↓
Mid Mid (pH 6-8) 2.21 6.34 -36.69 2 4 1 36 283.465 4 ↓

Analogs

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Popular Name: N-[(1S)-1-[4-methyl-2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]ethyl]propan-1-amine N-[(1S)-1-[4-methyl-2-(4-methyl-…

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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) 2.71 9.05 -84.11 3 4 2 37 298.5 5 ↓
Hi High (pH 8-9.5) 2.71 5.89 -5.23 1 4 0 31 296.484 5 ↓
Mid Mid (pH 6-8) 2.71 7.08 -37.63 2 4 1 36 297.492 5 ↓

Analogs

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Popular Name: N-[(1R)-1-[4-methyl-2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]ethyl]propan-1-amine N-[(1R)-1-[4-methyl-2-(4-methyl-…

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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) 2.71 9.07 -82.52 3 4 2 37 298.5 5 ↓
Hi High (pH 8-9.5) 2.71 5.89 -4.6 1 4 0 31 296.484 5 ↓
Mid Mid (pH 6-8) 2.71 7.1 -37.26 2 4 1 36 297.492 5 ↓

Analogs

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Popular Name: N-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]methanamine N-methyl-1-[2-(4-methyl-1,4-diaz…

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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) 1.05 6.43 -85.12 3 4 2 37 242.392 3 ↓
Hi High (pH 8-9.5) 1.05 3.04 -4.99 1 4 0 31 240.376 3 ↓
Mid Mid (pH 6-8) 1.05 4.48 -39.41 2 4 1 36 241.384 3 ↓

Analogs

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Popular Name: N-[[2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]methyl]ethanamine N-[[2-(4-methyl-1,4-diazepan-1-y…

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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) 1.43 7.29 -84.51 3 4 2 37 256.419 4 ↓
Hi High (pH 8-9.5) 1.43 3.97 -4.76 1 4 0 31 254.403 4 ↓
Mid Mid (pH 6-8) 1.43 5.34 -38.48 2 4 1 36 255.411 4 ↓

Analogs

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Popular Name: N-[[2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]methyl]propan-1-amine N-[[2-(4-methyl-1,4-diazepan-1-y…

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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) 1.93 8.03 -85.72 3 4 2 37 270.446 5 ↓
Hi High (pH 8-9.5) 1.93 4.73 -4.65 1 4 0 31 268.43 5 ↓
Mid Mid (pH 6-8) 1.93 6.09 -39.26 2 4 1 36 269.438 5 ↓

Analogs

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Popular Name: N-[[2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]methyl]propan-2-amine N-[[2-(4-methyl-1,4-diazepan-1-y…

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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) 1.73 7.82 -83.39 3 4 2 37 270.446 4 ↓
Hi High (pH 8-9.5) 1.73 4.64 -4.72 1 4 0 31 268.43 4 ↓
Mid Mid (pH 6-8) 1.73 5.87 -36.73 2 4 1 36 269.438 4 ↓

Analogs

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Popular Name: 2-methyl-N-[[2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]methyl]propan-2-amine 2-methyl-N-[[2-(4-methyl-1,4-dia…

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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) 2.24 8.25 -82.08 3 4 2 37 284.473 4 ↓
Hi High (pH 8-9.5) 2.24 5.05 -4.58 1 4 0 31 282.457 4 ↓
Mid Mid (pH 6-8) 2.24 6.3 -34.91 2 4 1 36 283.465 4 ↓

Analogs

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Popular Name: 2-methyl-N-[[2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]methyl]propan-1-amine 2-methyl-N-[[2-(4-methyl-1,4-dia…

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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) 2.18 8.74 -85.96 3 4 2 37 284.473 5 ↓
Hi High (pH 8-9.5) 2.18 5.56 -4.5 1 4 0 31 282.457 5 ↓
Mid Mid (pH 6-8) 2.18 6.79 -39.2 2 4 1 36 283.465 5 ↓

Analogs

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Popular Name: 2-methoxy-N-[[2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]methyl]ethanamine 2-methoxy-N-[[2-(4-methyl-1,4-di…

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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) 1.04 6.46 -84.73 3 5 2 46 286.445 6 ↓
Hi High (pH 8-9.5) 1.04 3.06 -6.64 1 5 0 41 284.429 6 ↓
Mid Mid (pH 6-8) 1.04 4.49 -38.92 2 5 1 45 285.437 6 ↓

Analogs

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Popular Name: (1S)-N-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]ethanamine (1S)-N-methyl-1-[2-(4-methyl-1,4…

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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) 1.61 6.98 -82.67 3 4 2 37 256.419 3 ↓
Hi High (pH 8-9.5) 1.61 3.75 -4.37 1 4 0 31 254.403 3 ↓
Mid Mid (pH 6-8) 1.61 5.03 -37.97 2 4 1 36 255.411 3 ↓

Analogs

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Popular Name: (1R)-N-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]ethanamine (1R)-N-methyl-1-[2-(4-methyl-1,4…

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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) 1.61 6.97 -83.91 3 4 2 37 256.419 3 ↓
Hi High (pH 8-9.5) 1.61 3.76 -5.11 1 4 0 31 254.403 3 ↓
Mid Mid (pH 6-8) 1.61 5.03 -38.17 2 4 1 36 255.411 3 ↓

Analogs

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Popular Name: (1S)-N-ethyl-1-[2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]ethanamine (1S)-N-ethyl-1-[2-(4-methyl-1,4-…

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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) 1.99 7.81 -81.7 3 4 2 37 270.446 4 ↓
Hi High (pH 8-9.5) 1.99 4.7 -5.12 1 4 0 31 268.43 4 ↓
Mid Mid (pH 6-8) 1.99 5.86 -36.58 2 4 1 36 269.438 4 ↓

Analogs

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Popular Name: (1R)-N-ethyl-1-[2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]ethanamine (1R)-N-ethyl-1-[2-(4-methyl-1,4-…

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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) 1.99 7.82 -82.82 3 4 2 37 270.446 4 ↓
Hi High (pH 8-9.5) 1.99 4.66 -4.16 1 4 0 31 268.43 4 ↓
Mid Mid (pH 6-8) 1.99 5.87 -36.68 2 4 1 36 269.438 4 ↓

Analogs

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Popular Name: N-[(1S)-1-[2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]ethyl]propan-1-amine N-[(1S)-1-[2-(4-methyl-1,4-diaze…

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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) 2.49 8.58 -82.77 3 4 2 37 284.473 5 ↓
Hi High (pH 8-9.5) 2.49 5.45 -4.96 1 4 0 31 282.457 5 ↓
Mid Mid (pH 6-8) 2.49 6.63 -37.23 2 4 1 36 283.465 5 ↓

Analogs

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Popular Name: N-[(1R)-1-[2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]ethyl]propan-1-amine N-[(1R)-1-[2-(4-methyl-1,4-diaze…

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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) 2.49 8.58 -83.97 3 4 2 37 284.473 5 ↓
Hi High (pH 8-9.5) 2.49 5.42 -4.03 1 4 0 31 282.457 5 ↓
Mid Mid (pH 6-8) 2.49 6.63 -37.39 2 4 1 36 283.465 5 ↓

Analogs

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Popular Name: (2S)-N-(allylcarbamoyl)-2-[4-(4-methylthiazol-2-yl)-1,4-diazepan-1-yl]propanamide (2S)-N-(allylcarbamoyl)-2-[4-(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) 1.21 7.31 -49.53 3 7 1 79 352.484 5 ↓
Hi High (pH 8-9.5) 1.21 5.2 -23.65 2 7 0 78 351.476 5 ↓
Lo Low (pH 4.5-6) 1.21 7.7 -98.74 4 7 2 80 353.492 5 ↓

Analogs

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Popular Name: 2-(4-methyl-1,4-diazepan-1-yl)thiazole-5-carboxylic 2-(4-methyl-1,4-diazepan-1-yl)th…

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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) 1.07 7.15 -76.33 1 5 0 61 241.316 2 ↓
Mid Mid (pH 6-8) 1.07 5.16 -50.97 0 5 -1 59 240.308 2 ↓
Lo Low (pH 4.5-6) 1.07 7.6 -91.46 2 5 1 62 242.324 2 ↓

Analogs

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Popular Name: (1R)-1-[4-methyl-2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]ethanol (1R)-1-[4-methyl-2-(4-methyl-1,4…

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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) 1.28 5.12 -40.32 2 4 1 41 256.395 2 ↓
Mid Mid (pH 6-8) 1.28 3.15 -7.87 1 4 0 40 255.387 2 ↓
Lo Low (pH 4.5-6) 1.28 5.54 -87.36 3 4 2 42 257.403 2 ↓

Analogs

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Popular Name: [2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]methanol [2-(4-methyl-1,4-diazepan-1-yl)t…

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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) 0.83 3.85 -40.28 2 4 1 41 228.341 2 ↓
Mid Mid (pH 6-8) 0.83 1.88 -7.5 1 4 0 40 227.333 2 ↓
Lo Low (pH 4.5-6) 0.83 4.32 -87.27 3 4 2 42 229.349 2 ↓

Analogs

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Popular Name: (1S)-1-[2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]ethanol (1S)-1-[2-(4-methyl-1,4-diazepan…

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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) 1.06 4.62 -40.4 2 4 1 41 242.368 2 ↓
Mid Mid (pH 6-8) 1.06 2.67 -7.31 1 4 0 40 241.36 2 ↓

Analogs

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Popular Name: (1R)-1-[2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]ethanol (1R)-1-[2-(4-methyl-1,4-diazepan…

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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) 1.06 4.61 -40.12 2 4 1 41 242.368 2 ↓
Mid Mid (pH 6-8) 1.06 2.66 -7.18 1 4 0 40 241.36 2 ↓

Analogs

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Popular Name: 4-methyl-2-(4-methyl-1,4-diazepan-1-yl)thiazole-5-carbaldehyde 4-methyl-2-(4-methyl-1,4-diazepa…

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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) 1.51 6.83 -46.17 1 4 1 38 240.352 2 ↓
Mid Mid (pH 6-8) 1.51 4.8 -9.44 0 4 0 36 239.344 2 ↓

Analogs

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Popular Name: 4-ethyl-2-(4-methyl-1,4-diazepan-1-yl)thiazole-5-carbaldehyde 4-ethyl-2-(4-methyl-1,4-diazepan…

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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) 2.08 7.55 -45.77 1 4 1 38 254.379 3 ↓
Mid Mid (pH 6-8) 2.08 5.53 -8.99 0 4 0 36 253.371 3 ↓

Analogs

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Popular Name: 2-(4-methyl-1,4-diazepan-1-yl)-4-propyl-thiazole-5-carbaldehyde 2-(4-methyl-1,4-diazepan-1-yl)-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) 2.58 8.33 -45.62 1 4 1 38 268.406 4 ↓
Mid Mid (pH 6-8) 2.58 6.31 -8.65 0 4 0 36 267.398 4 ↓

Analogs

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Popular Name: 4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)thiazole-5-carbaldehyde 4-tert-butyl-2-(4-methyl-1,4-dia…

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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) 3.23 8.61 -45.22 1 4 1 38 282.433 3 ↓
Mid Mid (pH 6-8) 3.23 6.58 -8.21 0 4 0 36 281.425 3 ↓

Analogs

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Popular Name: 4-methyl-2-(4-methyl-1,4-diazepan-1-yl)thiazole-5-carboxylic 4-methyl-2-(4-methyl-1,4-diazepa…

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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) 1.29 7.64 -76.62 1 5 0 61 255.343 2 ↓
Mid Mid (pH 6-8) 1.29 5.62 -51.48 0 5 -1 59 254.335 2 ↓
Lo Low (pH 4.5-6) 1.29 8.02 -90.64 2 5 1 62 256.351 2 ↓

Analogs

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Popular Name: 4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)thiazole-5-carboxylic 4-tert-butyl-2-(4-methyl-1,4-dia…

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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) 3.01 9.4 -73.76 1 5 0 61 297.424 3 ↓
Mid Mid (pH 6-8) 3.01 7.37 -49.62 0 5 -1 59 296.416 3 ↓
Lo Low (pH 4.5-6) 3.01 9.7 -88.27 2 5 1 62 298.432 3 ↓

Analogs

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Popular Name: 4-ethyl-2-(4-methyl-1,4-diazepan-1-yl)thiazole-5-carboxylic 4-ethyl-2-(4-methyl-1,4-diazepan…

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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) 1.86 8.36 -76.73 1 5 0 61 269.37 3 ↓
Mid Mid (pH 6-8) 1.86 6.34 -51.8 0 5 -1 59 268.362 3 ↓
Lo Low (pH 4.5-6) 1.86 8.71 -90.84 2 5 1 62 270.378 3 ↓

Analogs

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Popular Name: 2-(4-methyl-1,4-diazepan-1-yl)-4-propyl-thiazole-5-carboxylic 2-(4-methyl-1,4-diazepan-1-yl)-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) 2.36 9.14 -77.06 1 5 0 61 283.397 4 ↓
Mid Mid (pH 6-8) 2.36 7.11 -52.31 0 5 -1 59 282.389 4 ↓
Lo Low (pH 4.5-6) 2.36 9.48 -91.13 2 5 1 62 284.405 4 ↓

Analogs

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Popular Name: N-[[2-(4-methyl-1,4-diazepan-1-yl)-4-propyl-thiazol-5-yl]methyl]ethanamine N-[[2-(4-methyl-1,4-diazepan-1-y…

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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) 2.73 9.38 -84.52 3 4 2 37 298.5 6 ↓
Hi High (pH 8-9.5) 2.73 6 -5.11 1 4 0 31 296.484 6 ↓
Mid Mid (pH 6-8) 2.73 7.41 -39.04 2 4 1 36 297.492 6 ↓

Analogs

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Popular Name: N-[[2-(4-methyl-1,4-diazepan-1-yl)-4-propyl-thiazol-5-yl]methyl]propan-1-amine N-[[2-(4-methyl-1,4-diazepan-1-y…

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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) 3.23 10.14 -85.68 3 4 2 37 312.527 7 ↓
Hi High (pH 8-9.5) 3.23 6.77 -4.95 1 4 0 31 310.511 7 ↓
Mid Mid (pH 6-8) 3.23 8.17 -39.7 2 4 1 36 311.519 7 ↓

Analogs

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Popular Name: N-[[2-(4-methyl-1,4-diazepan-1-yl)-4-propyl-thiazol-5-yl]methyl]propan-2-amine N-[[2-(4-methyl-1,4-diazepan-1-y…

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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) 3.02 9.89 -83.1 3 4 2 37 312.527 6 ↓
Hi High (pH 8-9.5) 3.02 6.71 -4.98 1 4 0 31 310.511 6 ↓
Mid Mid (pH 6-8) 3.02 7.94 -37.04 2 4 1 36 311.519 6 ↓

Analogs

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Popular Name: [4-methyl-2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]methanamine [4-methyl-2-(4-methyl-1,4-diazep…

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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 5.08 -90.25 4 4 2 48 242.392 2 ↓
Hi High (pH 8-9.5) 0.90 2.71 -5.92 2 4 0 45 240.376 2 ↓
Mid Mid (pH 6-8) 0.90 4.68 -38.44 3 4 1 47 241.384 2 ↓

Analogs

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Popular Name: [4-tert-butyl-2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]methanamine [4-tert-butyl-2-(4-methyl-1,4-di…

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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) 2.62 6.99 -92.91 4 4 2 48 284.473 3 ↓
Hi High (pH 8-9.5) 2.62 4.56 -5.51 2 4 0 45 282.457 3 ↓
Mid Mid (pH 6-8) 2.62 6.68 -40.3 3 4 1 47 283.465 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-ethyl-2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]methanamine [4-ethyl-2-(4-methyl-1,4-diazepa…

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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) 1.47 5.86 -90.04 4 4 2 48 256.419 3 ↓
Hi High (pH 8-9.5) 1.47 3.41 -5.77 2 4 0 45 254.403 3 ↓
Mid Mid (pH 6-8) 1.47 5.44 -40.73 3 4 1 47 255.411 3 ↓

Analogs

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Popular Name: [2-(4-methyl-1,4-diazepan-1-yl)-4-propyl-thiazol-5-yl]methanamine [2-(4-methyl-1,4-diazepan-1-yl)-…

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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) 1.98 6.66 -93.28 4 4 2 48 270.446 4 ↓
Hi High (pH 8-9.5) 1.98 4.19 -5.71 2 4 0 45 268.43 4 ↓
Mid Mid (pH 6-8) 1.98 6.28 -40.19 3 4 1 47 269.438 4 ↓

Analogs

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Popular Name: N-methyl-1-[4-methyl-2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]methanamine N-methyl-1-[4-methyl-2-(4-methyl…

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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) 1.28 6.95 -85.2 3 4 2 37 256.419 3 ↓
Hi High (pH 8-9.5) 1.28 3.53 -5.32 1 4 0 31 254.403 3 ↓
Mid Mid (pH 6-8) 1.28 4.98 -39.84 2 4 1 36 255.411 3 ↓

Analogs

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Popular Name: N-[[4-methyl-2-(4-methyl-1,4-diazepan-1-yl)thiazol-5-yl]methyl]ethanamine N-[[4-methyl-2-(4-methyl-1,4-dia…

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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) 1.65 7.82 -84.64 3 4 2 37 270.446 4 ↓
Hi High (pH 8-9.5) 1.65 4.49 -4.99 1 4 0 31 268.43 4 ↓
Mid Mid (pH 6-8) 1.65 5.86 -39.05 2 4 1 36 269.438 4 ↓

Parameters Provided:

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filter.purchasability = annotated
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Structural Results Found: (before additional filtering)

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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 = 23180 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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