UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(azepan-1-yl)thiazole-5-carbaldehyde 2-(azepan-1-yl)thiazole-5-carbal…

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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) 2.54 6.25 -7.95 0 3 0 33 210.302 2 ↓

Analogs

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Popular Name: 1-[2-(azepan-1-yl)thiazol-5-yl]ethanone 1-[2-(azepan-1-yl)thiazol-5-yl]e…

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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 7.03 -9.38 0 3 0 33 224.329 2 ↓

Analogs

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

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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) 2.87 7.65 -8 0 3 0 33 238.356 2 ↓

Analogs

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Popular Name: (1R)-1-[2-(azepan-1-yl)-4-methyl-thiazol-5-yl]ethanamine (1R)-1-[2-(azepan-1-yl)-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) 0.83 5.73 -43.15 3 3 1 44 240.396 2 ↓
Mid Mid (pH 6-8) 0.83 5.39 -5.6 2 3 0 42 239.388 2 ↓

Analogs

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Popular Name: (1S)-1-[2-(azepan-1-yl)-4-methyl-thiazol-5-yl]ethanamine (1S)-1-[2-(azepan-1-yl)-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) 0.83 5.74 -43.16 3 3 1 44 240.396 2 ↓
Mid Mid (pH 6-8) 0.83 5.4 -5.82 2 3 0 42 239.388 2 ↓

Analogs

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Popular Name: [2-(azepan-1-yl)thiazol-5-yl]methanamine [2-(azepan-1-yl)thiazol-5-yl]met…

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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 4.56 -44.45 3 3 1 44 212.342 2 ↓
Mid Mid (pH 6-8) 1.93 4.15 -5.41 2 3 0 42 211.334 2 ↓

Analogs

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Popular Name: (1S)-1-[2-(azepan-1-yl)thiazol-5-yl]ethanamine (1S)-1-[2-(azepan-1-yl)thiazol-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) 0.61 5.23 -42.81 3 3 1 44 226.369 2 ↓
Mid Mid (pH 6-8) 0.61 4.89 -4.54 2 3 0 42 225.361 2 ↓

Analogs

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Popular Name: (1R)-1-[2-(azepan-1-yl)thiazol-5-yl]ethanamine (1R)-1-[2-(azepan-1-yl)thiazol-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) 0.61 5.23 -42.93 3 3 1 44 226.369 2 ↓
Mid Mid (pH 6-8) 0.61 4.9 -5.33 2 3 0 42 225.361 2 ↓

Analogs

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Popular Name: (1R)-1-[2-(azepan-1-yl)-4-methyl-thiazol-5-yl]-N-methyl-ethanamine (1R)-1-[2-(azepan-1-yl)-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) 3.09 7.44 -37.85 2 3 1 33 254.423 3 ↓
Hi High (pH 8-9.5) 3.09 6.16 -5.65 1 3 0 28 253.415 3 ↓

Analogs

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Popular Name: (1S)-1-[2-(azepan-1-yl)-4-methyl-thiazol-5-yl]-N-methyl-ethanamine (1S)-1-[2-(azepan-1-yl)-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) 3.09 7.46 -37.91 2 3 1 33 254.423 3 ↓
Hi High (pH 8-9.5) 3.09 6.16 -4.9 1 3 0 28 253.415 3 ↓

Analogs

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Popular Name: (1S)-1-[2-(azepan-1-yl)-4-methyl-thiazol-5-yl]-N-ethyl-ethanamine (1S)-1-[2-(azepan-1-yl)-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) 3.46 8.28 -36.71 2 3 1 33 268.45 4 ↓
Hi High (pH 8-9.5) 3.46 7.1 -5.34 1 3 0 28 267.442 4 ↓

Analogs

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Popular Name: (1R)-1-[2-(azepan-1-yl)-4-methyl-thiazol-5-yl]-N-ethyl-ethanamine (1R)-1-[2-(azepan-1-yl)-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) 3.46 8.3 -36.29 2 3 1 33 268.45 4 ↓
Hi High (pH 8-9.5) 3.46 7.09 -4.66 1 3 0 28 267.442 4 ↓

Analogs

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

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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) 3.96 9.04 -37.25 2 3 1 33 282.477 5 ↓
Hi High (pH 8-9.5) 3.96 7.85 -5.28 1 3 0 28 281.469 5 ↓

Analogs

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

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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) 3.96 9.06 -36.87 2 3 1 33 282.477 5 ↓
Hi High (pH 8-9.5) 3.96 7.85 -4.55 1 3 0 28 281.469 5 ↓

Analogs

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Popular Name: 1-[2-(azepan-1-yl)thiazol-5-yl]-N-methyl-methanamine 1-[2-(azepan-1-yl)thiazol-5-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) 2.31 6.43 -38.94 2 3 1 33 226.369 3 ↓
Hi High (pH 8-9.5) 2.31 4.99 -4.94 1 3 0 28 225.361 3 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)thiazol-5-yl]methyl]ethanamine N-[[2-(azepan-1-yl)thiazol-5-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) 2.68 7.29 -37.96 2 3 1 33 240.396 4 ↓
Hi High (pH 8-9.5) 2.68 5.92 -4.74 1 3 0 28 239.388 4 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)thiazol-5-yl]methyl]propan-1-amine N-[[2-(azepan-1-yl)thiazol-5-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) 3.18 8.04 -38.8 2 3 1 33 254.423 5 ↓
Hi High (pH 8-9.5) 3.18 6.68 -4.64 1 3 0 28 253.415 5 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)thiazol-5-yl]methyl]propan-2-amine N-[[2-(azepan-1-yl)thiazol-5-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) 2.98 7.82 -36.39 2 3 1 33 254.423 4 ↓
Hi High (pH 8-9.5) 2.98 6.61 -4.58 1 3 0 28 253.415 4 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)thiazol-5-yl]methyl]-2-methyl-propan-2-amine N-[[2-(azepan-1-yl)thiazol-5-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) 3.49 8.25 -34.52 2 3 1 33 268.45 4 ↓
Hi High (pH 8-9.5) 3.49 7 -4.56 1 3 0 28 267.442 4 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)thiazol-5-yl]methyl]-2-methyl-propan-1-amine N-[[2-(azepan-1-yl)thiazol-5-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) 3.43 8.73 -38.69 2 3 1 33 268.45 5 ↓
Hi High (pH 8-9.5) 3.43 7.51 -4.4 1 3 0 28 267.442 5 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)thiazol-5-yl]methyl]-2-methoxy-ethanamine N-[[2-(azepan-1-yl)thiazol-5-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) 2.29 6.42 -38.51 2 4 1 42 270.422 6 ↓
Mid Mid (pH 6-8) 2.29 5.07 -5.84 1 4 0 37 269.414 6 ↓

Analogs

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Popular Name: (1S)-1-[2-(azepan-1-yl)thiazol-5-yl]-N-methyl-ethanamine (1S)-1-[2-(azepan-1-yl)thiazol-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) 2.86 6.97 -37.54 2 3 1 33 240.396 3 ↓
Hi High (pH 8-9.5) 2.86 5.7 -4.31 1 3 0 28 239.388 3 ↓

Analogs

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Popular Name: (1R)-1-[2-(azepan-1-yl)thiazol-5-yl]-N-methyl-ethanamine (1R)-1-[2-(azepan-1-yl)thiazol-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) 2.86 6.97 -37.64 2 3 1 33 240.396 3 ↓
Hi High (pH 8-9.5) 2.86 5.71 -5.13 1 3 0 28 239.388 3 ↓

Analogs

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Popular Name: 2-Azepan-1-yl-thiazole-5-carboxylic acid 2-Azepan-1-yl-thiazole-5-carboxy…

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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) 2.32 7.12 -51.58 0 4 -1 56 225.293 2 ↓
Lo Low (pH 4.5-6) 2.32 7.51 -39.45 1 4 0 58 226.301 2 ↓

Analogs

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Popular Name: (1R)-1-[2-(azepan-1-yl)-4-methyl-thiazol-5-yl]ethanol (1R)-1-[2-(azepan-1-yl)-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) 2.53 5.11 -7.86 1 3 0 36 240.372 2 ↓
Lo Low (pH 4.5-6) 2.53 5.47 -24.15 2 3 1 38 241.38 2 ↓

Analogs

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Popular Name: (1S)-1-[2-(azepan-1-yl)-4-methyl-thiazol-5-yl]ethanol (1S)-1-[2-(azepan-1-yl)-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) 2.53 5.13 -7.73 1 3 0 36 240.372 2 ↓
Lo Low (pH 4.5-6) 2.53 5.48 -24.28 2 3 1 38 241.38 2 ↓

Analogs

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Popular Name: [2-(azepan-1-yl)thiazol-5-yl]methanol [2-(azepan-1-yl)thiazol-5-yl]met…

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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 3.82 -7.49 1 3 0 36 212.318 2 ↓
Lo Low (pH 4.5-6) 2.08 4.22 -25.6 2 3 1 38 213.326 2 ↓

Analogs

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Popular Name: (1S)-1-[2-(azepan-1-yl)thiazol-5-yl]ethanol (1S)-1-[2-(azepan-1-yl)thiazol-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) 2.31 4.65 -5.96 1 3 0 36 226.345 2 ↓
Lo Low (pH 4.5-6) 2.31 5.03 -26.11 2 3 1 38 227.353 2 ↓

Analogs

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Popular Name: (1R)-1-[2-(azepan-1-yl)thiazol-5-yl]ethanol (1R)-1-[2-(azepan-1-yl)thiazol-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) 2.31 4.65 -5.89 1 3 0 36 226.345 2 ↓
Lo Low (pH 4.5-6) 2.31 5.02 -26.01 2 3 1 38 227.353 2 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-4-methyl-thiazole-5-carbaldehyde 2-(azepan-1-yl)-4-methyl-thiazol…

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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) 2.76 6.76 -9.47 0 3 0 33 224.329 2 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-4-ethyl-thiazole-5-carbaldehyde 2-(azepan-1-yl)-4-ethyl-thiazole…

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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) 3.33 7.49 -8.96 0 3 0 33 238.356 3 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-4-propyl-thiazole-5-carbaldehyde 2-(azepan-1-yl)-4-propyl-thiazol…

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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) 3.83 8.27 -8.59 0 3 0 33 252.383 4 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-4-tert-butyl-thiazole-5-carbaldehyde 2-(azepan-1-yl)-4-tert-butyl-thi…

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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) 4.48 8.54 -8.19 0 3 0 33 266.41 3 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-4-tert-butyl-thiazole-5-carboxylic 2-(azepan-1-yl)-4-tert-butyl-thi…

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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) 4.26 9.33 -50.11 0 4 -1 56 281.401 3 ↓
Mid Mid (pH 6-8) 4.26 9.65 -35.19 1 4 0 58 282.409 3 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-4-ethyl-thiazole-5-carboxylic 2-(azepan-1-yl)-4-ethyl-thiazole…

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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) 3.11 8.28 -52.25 0 4 -1 56 253.347 3 ↓
Mid Mid (pH 6-8) 3.11 8.64 -38.19 1 4 0 58 254.355 3 ↓

Analogs

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Popular Name: 2-(azepan-1-yl)-4-propyl-thiazole-5-carboxylic 2-(azepan-1-yl)-4-propyl-thiazol…

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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) 3.62 9.06 -52.86 0 4 -1 56 267.374 4 ↓
Mid Mid (pH 6-8) 3.62 9.41 -38.24 1 4 0 58 268.382 4 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)-4-propyl-thiazol-5-yl]methyl]ethanamine N-[[2-(azepan-1-yl)-4-propyl-thi…

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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) 3.98 9.37 -38.58 2 3 1 33 282.477 6 ↓
Hi High (pH 8-9.5) 3.98 7.96 -4.89 1 3 0 28 281.469 6 ↓

Analogs

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

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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) 4.48 10.12 -39.25 2 3 1 33 296.504 7 ↓
Hi High (pH 8-9.5) 4.48 8.72 -4.77 1 3 0 28 295.496 7 ↓

Analogs

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

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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) 4.28 9.89 -36.68 2 3 1 33 296.504 6 ↓
Hi High (pH 8-9.5) 4.28 8.66 -4.76 1 3 0 28 295.496 6 ↓

Analogs

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

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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) 4.79 10.31 -34.74 2 3 1 33 310.531 6 ↓
Hi High (pH 8-9.5) 4.79 9.06 -4.67 1 3 0 28 309.523 6 ↓

Analogs

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

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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) 4.72 10.81 -38.92 2 3 1 33 310.531 7 ↓
Hi High (pH 8-9.5) 4.72 9.41 -4.66 1 3 0 28 309.523 7 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-yl)-4-propyl-thiazol-5-yl]methyl]-2-methoxy-ethanamine N-[[2-(azepan-1-yl)-4-propyl-thi…

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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) 3.59 8.51 -39.08 2 4 1 42 312.503 8 ↓
Mid Mid (pH 6-8) 3.59 7.04 -6.88 1 4 0 37 311.495 8 ↓

Analogs

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Popular Name: [2-(azepan-1-yl)-4-methyl-thiazol-5-yl]methanamine [2-(azepan-1-yl)-4-methyl-thiazo…

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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) 2.15 5.06 -45.03 3 3 1 44 226.369 2 ↓
Mid Mid (pH 6-8) 2.15 4.67 -5.72 2 3 0 42 225.361 2 ↓

Analogs

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Popular Name: [2-(azepan-1-yl)-4-tert-butyl-thiazol-5-yl]methanamine [2-(azepan-1-yl)-4-tert-butyl-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) 3.88 6.91 -44.75 3 3 1 44 268.45 3 ↓
Mid Mid (pH 6-8) 3.88 6.6 -5.38 2 3 0 42 267.442 3 ↓

Analogs

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Popular Name: [2-(azepan-1-yl)-4-ethyl-thiazol-5-yl]methanamine [2-(azepan-1-yl)-4-ethyl-thiazol…

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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 5.85 -45.12 3 3 1 44 240.396 3 ↓
Mid Mid (pH 6-8) 2.73 5.36 -5.6 2 3 0 42 239.388 3 ↓

Analogs

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Popular Name: [2-(azepan-1-yl)-4-propyl-thiazol-5-yl]methanamine [2-(azepan-1-yl)-4-propyl-thiazo…

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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 6.59 -45.28 3 3 1 44 254.423 4 ↓
Mid Mid (pH 6-8) 3.23 6.21 -5.65 2 3 0 42 253.415 4 ↓

Analogs

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

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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) 2.53 6.94 -39.41 2 3 1 33 240.396 3 ↓
Hi High (pH 8-9.5) 2.53 5.49 -5.25 1 3 0 28 239.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(azepan-1-yl)-4-methyl-thiazol-5-yl]methyl]ethanamine N-[[2-(azepan-1-yl)-4-methyl-thi…

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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) 2.90 7.82 -38.64 2 3 1 33 254.423 4 ↓
Hi High (pH 8-9.5) 2.90 6.45 -4.9 1 3 0 28 253.415 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(azepan-1-yl)-4-methyl-thiazol-5-yl]methyl]propan-1-amine N-[[2-(azepan-1-yl)-4-methyl-thi…

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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) 3.40 8.57 -39.32 2 3 1 33 268.45 5 ↓
Hi High (pH 8-9.5) 3.40 7.22 -4.82 1 3 0 28 267.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-(azepan-1-yl)-4-methyl-thiazol-5-yl]methyl]propan-2-amine N-[[2-(azepan-1-yl)-4-methyl-thi…

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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) 3.20 8.32 -36.77 2 3 1 33 268.45 4 ↓
Hi High (pH 8-9.5) 3.20 7.11 -4.98 1 3 0 28 267.442 4 ↓

Parameters Provided:

ring.id = 157526
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 = 157526 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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