UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-isopropyl-4-thiazol-2-yl-piperazine-1-carboxamidine N-isopropyl-4-thiazol-2-yl-piper…

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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) 1.11 6.56 -33.47 3 5 1 57 254.383 4 ↓
Lo Low (pH 4.5-6) 1.11 7.02 -76.67 4 5 2 58 255.391 4 ↓

Analogs

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Popular Name: 2-piperazin-1-ylthiazole-4-carboxylic 2-piperazin-1-ylthiazole-4-carbo…

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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) 0.20 3.52 -86.17 2 5 0 73 213.262 2 ↓
Hi High (pH 8-9.5) 0.20 2.23 -55.1 1 5 -1 68 212.254 2 ↓

Analogs

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Popular Name: methyl 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) 0.46 3.75 -51.89 2 5 1 59 228.297 3 ↓
Hi High (pH 8-9.5) 0.46 2.45 -7.38 1 5 0 54 227.289 3 ↓

Analogs

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Popular Name: 2-(2-piperazin-1-ylthiazol-4-yl)acetic 2-(2-piperazin-1-ylthiazol-4-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) 0.05 4.18 -78.28 2 5 0 73 227.289 3 ↓
Hi High (pH 8-9.5) 0.05 2.89 -50.63 1 5 -1 68 226.281 3 ↓
Lo Low (pH 4.5-6) 0.05 4.59 -90.9 3 5 1 74 228.297 3 ↓

Analogs

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Popular Name: methyl 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) 0.67 4.28 -49.13 2 5 1 59 242.324 4 ↓
Hi High (pH 8-9.5) 0.67 2.98 -9.55 1 5 0 54 241.316 4 ↓

Analogs

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Popular Name: 4-methyl-2-piperazin-1-yl-thiazole-5-carboxylic 4-methyl-2-piperazin-1-yl-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) 0.42 4.23 -84.61 2 5 0 73 227.289 2 ↓
Hi High (pH 8-9.5) 0.42 2.94 -50.24 1 5 -1 68 226.281 2 ↓
Lo Low (pH 4.5-6) 0.42 4.62 -100.9 3 5 1 74 228.297 2 ↓

Analogs

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Popular Name: 2-(4-(tert-Butoxycarbonyl)piperazin-1-yl)thiazole-4-carboxylic acid 2-(4-(tert-Butoxycarbonyl)pipera…

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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) 1.83 6.66 -56.54 0 7 -1 86 312.371 4 ↓
Lo Low (pH 4.5-6) 1.83 7.08 -38.22 1 7 0 87 313.379 4 ↓

Analogs

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Popular Name: [2-(4-methylsulfonylpiperazin-1-yl)thiazol-4-yl]methanamine [2-(4-methylsulfonylpiperazin-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) -0.22 -0.22 -50.97 3 6 1 81 277.395 3 ↓
Hi High (pH 8-9.5) -0.22 -0.63 -14.18 2 6 0 80 276.387 3 ↓

Analogs

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Popular Name: (2-piperazin-1-ylthiazol-4-yl)methanamine (2-piperazin-1-ylthiazol-4-yl)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) -0.19 0.92 -94.83 5 4 2 60 200.311 2 ↓
Hi High (pH 8-9.5) -0.19 -0.78 -5.16 3 4 0 54 198.295 2 ↓
Hi High (pH 8-9.5) -0.19 -0.37 -40.94 4 4 1 56 199.303 2 ↓

Analogs

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Popular Name: N'-hydroxy-4-thiazol-2-yl-piperazine-1-carboxamidine N'-hydroxy-4-thiazol-2-yl-pipera…

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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 2.77 -8.63 3 6 0 78 227.293 2 ↓
Lo Low (pH 4.5-6) -0.01 3.2 -32.14 4 6 1 79 228.301 2 ↓

Analogs

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Popular Name: (2S)-2,4-dimethyl-2-(4-thiazol-2-ylpiperazin-1-yl)pentan-1-amine (2S)-2,4-dimethyl-2-(4-thiazol-2…

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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) 1.88 3.32 -51.81 3 4 1 47 283.465 5 ↓
Mid Mid (pH 6-8) 1.88 4.88 -122.82 4 4 2 48 284.473 5 ↓

Analogs

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Popular Name: (2R)-2,4-dimethyl-2-(4-thiazol-2-ylpiperazin-1-yl)pentan-1-amine (2R)-2,4-dimethyl-2-(4-thiazol-2…

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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) 1.88 2.97 -47.65 3 4 1 47 283.465 5 ↓
Mid Mid (pH 6-8) 1.88 4.86 -131.31 4 4 2 48 284.473 5 ↓

Analogs

44810211
44810211

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Popular Name: 3-oxo-3-(4-thiazol-2-ylpiperazin-1-yl)propanenitrile 3-oxo-3-(4-thiazol-2-ylpiperazin…

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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) -0.24 3.58 -20.28 0 5 0 60 236.3 2 ↓
Lo Low (pH 4.5-6) -0.24 3.95 -47.96 1 5 1 61 237.308 2 ↓

Analogs

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Popular Name: 2-methoxy-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]ethanamine 2-methoxy-N-[2-(4-thiazol-2-ylpi…

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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) 0.40 2.88 -42.94 2 5 1 45 271.41 7 ↓
Hi High (pH 8-9.5) 0.40 1.53 -5.72 1 5 0 41 270.402 7 ↓
Lo Low (pH 4.5-6) 0.40 3.32 -77.86 3 5 2 46 272.418 7 ↓

Analogs

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Popular Name: (2R,3R)-2-amino-3-methyl-1-(4-thiazol-2-ylpiperazin-1-yl)pentan-1-one (2R,3R)-2-amino-3-methyl-1-(4-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) 0.80 2.98 -50 3 5 1 64 283.421 4 ↓
Hi High (pH 8-9.5) 0.80 2.65 -11.8 2 5 0 62 282.413 4 ↓
Lo Low (pH 4.5-6) 0.80 3.37 -93.28 4 5 2 65 284.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2-amino-3-methyl-1-(4-thiazol-2-ylpiperazin-1-yl)pentan-1-one (2R,3S)-2-amino-3-methyl-1-(4-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) 0.80 3.06 -49.48 3 5 1 64 283.421 4 ↓
Hi High (pH 8-9.5) 0.80 2.78 -11.08 2 5 0 62 282.413 4 ↓
Lo Low (pH 4.5-6) 0.80 3.44 -91.36 4 5 2 65 284.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-amino-3-methyl-1-(4-thiazol-2-ylpiperazin-1-yl)pentan-1-one (2S,3R)-2-amino-3-methyl-1-(4-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) 0.80 3.04 -50.26 3 5 1 64 283.421 4 ↓
Hi High (pH 8-9.5) 0.80 2.76 -8.27 2 5 0 62 282.413 4 ↓
Lo Low (pH 4.5-6) 0.80 3.43 -88.38 4 5 2 65 284.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-2-amino-3-methyl-1-(4-thiazol-2-ylpiperazin-1-yl)pentan-1-one (2S,3S)-2-amino-3-methyl-1-(4-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) 0.80 3.03 -51.1 3 5 1 64 283.421 4 ↓
Hi High (pH 8-9.5) 0.80 2.76 -8.56 2 5 0 62 282.413 4 ↓
Lo Low (pH 4.5-6) 0.80 3.41 -89.67 4 5 2 65 284.429 4 ↓

Analogs

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Popular Name: 4-(4-thiazol-2-ylpiperazin-1-yl)butanamidine 4-(4-thiazol-2-ylpiperazin-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) 0.62 2.1 -38.4 4 5 1 71 254.383 5 ↓
Mid Mid (pH 6-8) 0.62 4.31 -105.27 5 5 2 72 255.391 5 ↓

Analogs

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Popular Name: 2-ethyl-2-(4-thiazol-2-ylpiperazin-1-yl)butan-1-amine 2-ethyl-2-(4-thiazol-2-ylpiperaz…

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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 2.23 -50.08 3 4 1 47 269.438 5 ↓
Mid Mid (pH 6-8) 1.61 3.91 -116.72 4 4 2 48 270.446 5 ↓

Analogs

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Popular Name: 3-(4-thiazol-2-ylpiperazin-1-yl)propanamidine 3-(4-thiazol-2-ylpiperazin-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) 0.35 1.32 -39.05 4 5 1 71 240.356 4 ↓
Mid Mid (pH 6-8) -0.60 2.42 -118.85 6 5 2 74 241.364 3 ↓
Lo Low (pH 4.5-6) 0.35 3.97 -176.49 6 5 3 73 242.372 4 ↓

Analogs

43599811
43599811

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Popular Name: 3-amino-1-(4-thiazol-2-ylpiperazin-1-yl)propan-1-one 3-amino-1-(4-thiazol-2-ylpiperaz…

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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) -0.62 1.2 -56.68 3 5 1 64 241.34 3 ↓
Lo Low (pH 4.5-6) -0.62 1.57 -93.68 4 5 2 65 242.348 3 ↓

Analogs

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Popular Name: N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]butan-1-amine N-[2-(4-thiazol-2-ylpiperazin-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) 1.86 5.27 -44.51 2 4 1 36 269.438 7 ↓
Lo Low (pH 4.5-6) 1.86 5.7 -80.13 3 4 2 37 270.446 7 ↓

Analogs

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Popular Name: (2S)-1-methoxy-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]propan-2-amine (2S)-1-methoxy-N-[2-(4-thiazol-2…

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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) 1.08 3.46 -41.48 2 5 1 45 285.437 7 ↓
Hi High (pH 8-9.5) 1.08 2.24 -6.03 1 5 0 41 284.429 7 ↓
Lo Low (pH 4.5-6) 1.08 3.91 -77.48 3 5 2 46 286.445 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-methoxy-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]propan-2-amine (2R)-1-methoxy-N-[2-(4-thiazol-2…

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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) 1.08 3.47 -41.73 2 5 1 45 285.437 7 ↓
Hi High (pH 8-9.5) 1.08 2.26 -5.47 1 5 0 41 284.429 7 ↓
Lo Low (pH 4.5-6) 1.08 3.91 -76.97 3 5 2 46 286.445 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]pentan-2-amine (2R)-N-[2-(4-thiazol-2-ylpiperaz…

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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 5.84 -42.44 2 4 1 36 283.465 7 ↓
Lo Low (pH 4.5-6) 2.54 6.27 -78.48 3 4 2 37 284.473 7 ↓

Analogs

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Popular Name: (2S)-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]pentan-2-amine (2S)-N-[2-(4-thiazol-2-ylpiperaz…

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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 5.84 -42.45 2 4 1 36 283.465 7 ↓
Lo Low (pH 4.5-6) 2.54 6.27 -78.51 3 4 2 37 284.473 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]butan-1-amine 3-methyl-N-[2-(4-thiazol-2-ylpip…

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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) 2.07 5.77 -45.2 2 4 1 36 283.465 7 ↓
Lo Low (pH 4.5-6) 2.07 8.42 -191.61 4 4 3 38 285.481 7 ↓
Lo Low (pH 4.5-6) 2.07 6.22 -81.05 3 4 2 37 284.473 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methoxy-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]propan-1-amine 3-methoxy-N-[2-(4-thiazol-2-ylpi…

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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 3.57 -47 2 5 1 45 285.437 8 ↓
Hi High (pH 8-9.5) 0.68 2.2 -6.25 1 5 0 41 284.429 8 ↓
Lo Low (pH 4.5-6) 0.68 4 -82.74 3 5 2 46 286.445 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]pentan-3-amine N-[2-(4-thiazol-2-ylpiperazin-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) 2.52 5.7 -42.1 2 4 1 36 283.465 7 ↓
Lo Low (pH 4.5-6) 2.52 6.13 -78.12 3 4 2 37 284.473 7 ↓

Analogs

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Popular Name: N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]prop-2-en-1-amine N-[2-(4-thiazol-2-ylpiperazin-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) 1.06 4.29 -43.57 2 4 1 36 253.395 6 ↓
Hi High (pH 8-9.5) 1.06 2.92 -4.83 1 4 0 31 252.387 6 ↓
Lo Low (pH 4.5-6) 1.06 4.73 -79.09 3 4 2 37 254.403 6 ↓

Analogs

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Popular Name: 2-ethoxy-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]ethanamine 2-ethoxy-N-[2-(4-thiazol-2-ylpip…

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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) 0.78 3.85 -43.03 2 5 1 45 285.437 8 ↓
Hi High (pH 8-9.5) 0.78 2.49 -5.62 1 5 0 41 284.429 8 ↓
Lo Low (pH 4.5-6) 0.78 4.29 -78.07 3 5 2 46 286.445 8 ↓

Analogs

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Popular Name: 4-methyl-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]pentan-1-amine 4-methyl-N-[2-(4-thiazol-2-ylpip…

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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 6.56 -45.53 2 4 1 36 297.492 8 ↓
Lo Low (pH 4.5-6) 2.34 7 -81.45 3 4 2 37 298.5 8 ↓

Analogs

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Popular Name: 3,3-dimethyl-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]butan-1-amine 3,3-dimethyl-N-[2-(4-thiazol-2-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) 2.39 6.15 -45.82 2 4 1 36 297.492 7 ↓
Lo Low (pH 4.5-6) 2.39 8.81 -193.77 4 4 3 38 299.508 7 ↓
Lo Low (pH 4.5-6) 2.39 6.59 -82.05 3 4 2 37 298.5 7 ↓

Analogs

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Popular Name: 2-methylsulfonyl-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]ethanamine 2-methylsulfonyl-N-[2-(4-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) -0.18 1.27 -60.9 2 6 1 70 319.476 7 ↓
Mid Mid (pH 6-8) -0.18 -0.08 -15.98 1 6 0 66 318.468 7 ↓
Lo Low (pH 4.5-6) -0.18 1.7 -96.43 3 6 2 71 320.484 7 ↓

Analogs

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Popular Name: 4-ethoxy-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]butan-1-amine 4-ethoxy-N-[2-(4-thiazol-2-ylpip…

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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) 1.32 5.31 -47.64 2 5 1 45 313.491 10 ↓
Lo Low (pH 4.5-6) 1.32 5.75 -83.28 3 5 2 46 314.499 10 ↓

Analogs

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Popular Name: 2-butoxy-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]ethanamine 2-butoxy-N-[2-(4-thiazol-2-ylpip…

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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 5.43 -43.36 2 5 1 45 313.491 10 ↓
Hi High (pH 8-9.5) 1.84 4.08 -5.45 1 5 0 41 312.483 10 ↓
Lo Low (pH 4.5-6) 1.84 5.87 -78.59 3 5 2 46 314.499 10 ↓

Analogs

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Popular Name: 2,2,2-trifluoro-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]ethanamine 2,2,2-trifluoro-N-[2-(4-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) 1.35 2.82 -6.88 1 4 0 31 294.346 6 ↓
Mid Mid (pH 6-8) 1.35 4.18 -50.28 2 4 1 36 295.354 6 ↓
Mid Mid (pH 6-8) 1.35 5.04 -47.16 2 4 1 33 295.354 6 ↓

Analogs

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Popular Name: (2R)-3-methyl-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]butan-2-amine (2R)-3-methyl-N-[2-(4-thiazol-2-…

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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) 2.22 5.45 -42.43 2 4 1 36 283.465 6 ↓
Lo Low (pH 4.5-6) 2.22 6.01 -78.07 3 4 2 37 284.473 6 ↓

Analogs

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Popular Name: (2S)-3-methyl-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]butan-2-amine (2S)-3-methyl-N-[2-(4-thiazol-2-…

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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) 2.22 5.57 -41.91 2 4 1 36 283.465 6 ↓
Lo Low (pH 4.5-6) 2.22 5.92 -78.33 3 4 2 37 284.473 6 ↓

Analogs

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Popular Name: 3-ethoxy-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]propan-1-amine 3-ethoxy-N-[2-(4-thiazol-2-ylpip…

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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 4.53 -46.92 2 5 1 45 299.464 9 ↓
Hi High (pH 8-9.5) 1.05 3.17 -6.15 1 5 0 41 298.456 9 ↓
Lo Low (pH 4.5-6) 1.05 4.97 -82.77 3 5 2 46 300.472 9 ↓

Analogs

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

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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 7.13 -43.53 2 4 1 36 311.519 8 ↓
Lo Low (pH 4.5-6) 3.02 7.57 -79.82 3 4 2 37 312.527 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 7.13 -43.41 2 4 1 36 311.519 8 ↓
Lo Low (pH 4.5-6) 3.02 7.57 -79.87 3 4 2 37 312.527 8 ↓

Analogs

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Popular Name: N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]prop-2-yn-1-amine N-[2-(4-thiazol-2-ylpiperazin-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) 0.58 2.86 -6.27 1 4 0 31 250.371 5 ↓
Mid Mid (pH 6-8) 0.58 4.24 -45.45 2 4 1 36 251.379 5 ↓
Mid Mid (pH 6-8) 0.58 5.07 -44.01 2 4 1 33 251.379 5 ↓

Analogs

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Popular Name: N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]pentan-1-amine N-[2-(4-thiazol-2-ylpiperazin-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) 2.36 6.06 -45.05 2 4 1 36 283.465 8 ↓
Lo Low (pH 4.5-6) 2.36 6.5 -80.66 3 4 2 37 284.473 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]hexan-1-amine N-[2-(4-thiazol-2-ylpiperazin-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) 2.87 6.84 -45.13 2 4 1 36 297.492 9 ↓
Lo Low (pH 4.5-6) 2.87 7.28 -80.91 3 4 2 37 298.5 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]heptan-2-amine (2R)-N-[2-(4-thiazol-2-ylpiperaz…

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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) 3.55 7.4 -43.25 2 4 1 36 311.519 9 ↓
Lo Low (pH 4.5-6) 3.55 7.84 -79.59 3 4 2 37 312.527 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]heptan-2-amine (2S)-N-[2-(4-thiazol-2-ylpiperaz…

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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) 3.55 7.4 -43.25 2 4 1 36 311.519 9 ↓
Lo Low (pH 4.5-6) 3.55 7.83 -79.67 3 4 2 37 312.527 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]butan-2-amine 2-methyl-N-[2-(4-thiazol-2-ylpip…

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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) 2.46 5.18 -41.07 2 4 1 36 283.465 6 ↓
Lo Low (pH 4.5-6) 2.46 5.61 -76.94 3 4 2 37 284.473 6 ↓

Analogs

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Popular Name: 3-isopropoxy-N-[2-(4-thiazol-2-ylpiperazin-1-yl)ethyl]propan-1-amine 3-isopropoxy-N-[2-(4-thiazol-2-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) 1.41 5.28 -46.84 2 5 1 45 313.491 9 ↓
Hi High (pH 8-9.5) 1.41 3.92 -6.11 1 5 0 41 312.483 9 ↓
Lo Low (pH 4.5-6) 1.41 5.72 -82.74 3 5 2 46 314.499 9 ↓

Parameters Provided:

ring.id = 19815
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 = 19815 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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