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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1-ethoxyethyl)-4-(piperazin-1-ylmethyl)-1,3-thiazole 2-(1-ethoxyethyl)-4-(piperazin-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) 0.63 2.4 -39.06 2 4 1 42 256.395 5 ↓
Hi High (pH 8-9.5) 0.63 1.06 -5.34 1 4 0 37 255.387 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1-ethoxyethyl)-4-(piperazin-1-ylmethyl)-1,3-thiazole 2-(1-ethoxyethyl)-4-(piperazin-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) 0.63 2.11 -41.33 2 4 1 42 256.395 5 ↓
Hi High (pH 8-9.5) 0.63 0.76 -5.33 1 4 0 37 255.387 5 ↓

Analogs

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Popular Name: 2-tert-butyl-4-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]thiazole 2-tert-butyl-4-[[4-[3-(2,2,2-tri…

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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) 3.42 7.38 -41.59 1 4 1 30 380.5 9 ↓
Mid Mid (pH 6-8) 3.42 5.13 -7.68 0 4 0 29 379.492 9 ↓

Analogs

37842776
37842776
37837983
37837983

Draw Identity 99% 90% 80% 70%

Popular Name: 2-tert-butyl-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]thiazole 2-tert-butyl-4-[(4-ethylsulfonyl…

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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 3.32 -10.77 0 5 0 54 331.507 5 ↓
Lo Low (pH 4.5-6) 1.99 5.55 -47.33 1 5 1 55 332.515 5 ↓

Analogs

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Popular Name: (2R)-3-chloro-2-methyl-1-[4-[(2-methylthiazol-4-yl)methyl]piperazin-1-yl]propan-1-one (2R)-3-chloro-2-methyl-1-[4-[(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) 1.19 4.79 -9.46 0 4 0 36 301.843 4 ↓
Lo Low (pH 4.5-6) 1.19 7.02 -45.38 1 4 1 38 302.851 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-chloro-2-methyl-1-[4-[(2-methylthiazol-4-yl)methyl]piperazin-1-yl]propan-1-one (2S)-3-chloro-2-methyl-1-[4-[(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) 1.19 4.53 -8.48 0 4 0 36 301.843 4 ↓
Lo Low (pH 4.5-6) 1.19 6.75 -43.18 1 4 1 38 302.851 4 ↓

Analogs

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Popular Name: 4-[(2-ethylthiazol-4-yl)methyl]-N-[3-oxo-3-(propylamino)propyl]piperazine-1-carboxamide 4-[(2-ethylthiazol-4-yl)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) 1.55 3.38 -18.3 2 7 0 78 367.519 8 ↓
Lo Low (pH 4.5-6) 1.55 5.61 -56.36 3 7 1 79 368.527 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-butyl-4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]thiazole 2-butyl-4-[[4-(2,2-difluoroethyl…

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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) 2.72 4.72 -6.97 0 3 0 19 303.422 7 ↓
Mid Mid (pH 6-8) 2.72 6.98 -33.91 1 3 1 21 304.43 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-2-isopropyl-thiazole 4-[[4-(2,2-difluoroethyl)piperaz…

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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) 2.14 3.78 -7.15 0 3 0 19 289.395 5 ↓
Mid Mid (pH 6-8) 2.14 6.04 -33.82 1 3 1 21 290.403 5 ↓

Analogs

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Popular Name: N-[4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]thiazol-2-yl]-N-ethyl-acetamide N-[4-[[4-(2,2-difluoroethyl)pipe…

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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) 1.34 4.52 -17.24 0 5 0 40 332.42 6 ↓
Mid Mid (pH 6-8) 1.34 6.75 -37.83 1 5 1 41 333.428 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]thiazol-2-yl]acetamide N-[4-[[4-(2,2-difluoroethyl)pipe…

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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) 0.72 1.67 -11.69 1 5 0 48 304.366 5 ↓
Mid Mid (pH 6-8) 0.72 3.94 -39.71 2 5 1 50 305.374 5 ↓

Analogs

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Popular Name: (2R)-N-(1,1-dimethylpropyl)-2-[4-(thiazol-4-ylmethyl)piperazin-1-yl]propanamide (2R)-N-(1,1-dimethylpropyl)-2-[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) 1.93 2.07 -9.02 1 5 0 48 324.494 6 ↓
Mid Mid (pH 6-8) 1.93 4.32 -34.82 2 5 1 50 325.502 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(1,1-dimethylpropyl)-2-[4-(thiazol-4-ylmethyl)piperazin-1-yl]propanamide (2S)-N-(1,1-dimethylpropyl)-2-[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) 1.93 2.37 -10.95 1 5 0 48 324.494 6 ↓
Mid Mid (pH 6-8) 1.93 4.66 -37.59 2 5 1 50 325.502 6 ↓

Analogs

43605258
43605258

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Popular Name: 3-(ethylamino)-1-[4-[(2-methylthiazol-4-yl)methyl]piperazin-1-yl]propan-1-one 3-(ethylamino)-1-[4-[(2-methylth…

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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) -0.08 3.84 -47.86 2 5 1 53 297.448 6 ↓
Lo Low (pH 4.5-6) -0.08 6.06 -99.54 3 5 2 54 298.456 6 ↓

Analogs

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Popular Name: 2-(ethylamino)-2-methyl-1-[4-[(2-methylthiazol-4-yl)methyl]piperazin-1-yl]propan-1-one 2-(ethylamino)-2-methyl-1-[4-[(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) 0.81 3.64 -38.7 2 5 1 53 311.475 5 ↓
Hi High (pH 8-9.5) 0.81 3.71 -9.3 1 5 0 48 310.467 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-2-(methylamino)-1-[4-[(2-methylthiazol-4-yl)methyl]piperazin-1-yl]propan-1-one 2-methyl-2-(methylamino)-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) 0.43 2.53 -39.22 2 5 1 53 297.448 4 ↓
Hi High (pH 8-9.5) 0.43 2.56 -8.54 1 5 0 48 296.44 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-bromo-1-[4-[(2-methylthiazol-4-yl)methyl]piperazin-1-yl]butan-1-one (2S)-2-bromo-1-[4-[(2-methylthia…

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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) 1.44 5 -8.38 0 4 0 36 346.294 4 ↓
Lo Low (pH 4.5-6) 1.44 7.23 -42.47 1 4 1 38 347.302 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-bromo-1-[4-[(2-methylthiazol-4-yl)methyl]piperazin-1-yl]butan-1-one (2R)-2-bromo-1-[4-[(2-methylthia…

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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) 1.44 5.01 -10.21 0 4 0 36 346.294 4 ↓
Lo Low (pH 4.5-6) 1.44 7.24 -44.89 1 4 1 38 347.302 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[4-[(4-methylpiperazin-1-yl)methyl]thiazol-2-yl]methanamine N-methyl-1-[4-[(4-methylpiperazi…

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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) 0.09 2.84 -83.7 3 4 2 37 242.392 4 ↓
Hi High (pH 8-9.5) 0.09 -0.95 -5.64 1 4 0 31 240.376 4 ↓
Mid Mid (pH 6-8) 0.09 0.49 -38.62 2 4 1 36 241.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-methylpiperazin-1-yl)methyl]thiazol-2-yl]methyl]ethanamine N-[[4-[(4-methylpiperazin-1-yl)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) 0.47 3.7 -82.84 3 4 2 37 256.419 5 ↓
Hi High (pH 8-9.5) 0.47 -0.02 -5.45 1 4 0 31 254.403 5 ↓
Mid Mid (pH 6-8) 0.47 1.35 -37.64 2 4 1 36 255.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-methylpiperazin-1-yl)methyl]thiazol-2-yl]methyl]propan-1-amine N-[[4-[(4-methylpiperazin-1-yl)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) 0.97 4.46 -84.01 3 4 2 37 270.446 6 ↓
Hi High (pH 8-9.5) 0.97 0.74 -5.28 1 4 0 31 268.43 6 ↓
Mid Mid (pH 6-8) 0.97 2.1 -38.4 2 4 1 36 269.438 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-methylpiperazin-1-yl)methyl]thiazol-2-yl]methyl]propan-2-amine N-[[4-[(4-methylpiperazin-1-yl)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) 0.77 4.24 -81.5 3 4 2 37 270.446 5 ↓
Hi High (pH 8-9.5) 0.77 0.65 -5.32 1 4 0 31 268.43 5 ↓
Mid Mid (pH 6-8) 0.77 1.88 -36.13 2 4 1 36 269.438 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]thiazol-2-yl]methyl]propan-2-amine 2-methyl-N-[[4-[(4-methylpiperaz…

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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 4.66 -80.02 3 4 2 37 284.473 5 ↓
Hi High (pH 8-9.5) 1.28 1.06 -5.1 1 4 0 31 282.457 5 ↓
Mid Mid (pH 6-8) 1.28 2.31 -33.96 2 4 1 36 283.465 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]thiazol-2-yl]methyl]propan-1-amine 2-methyl-N-[[4-[(4-methylpiperaz…

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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) 1.22 5.15 -84.13 3 4 2 37 284.473 6 ↓
Hi High (pH 8-9.5) 1.22 1.57 -5.09 1 4 0 31 282.457 6 ↓
Mid Mid (pH 6-8) 1.22 2.8 -38.45 2 4 1 36 283.465 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(4-methylpiperazin-1-yl)methyl]thiazol-2-yl]methanamine [4-[(4-methylpiperazin-1-yl)meth…

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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) -0.28 0.98 -88.99 4 4 2 48 228.365 3 ↓
Hi High (pH 8-9.5) -0.28 -1.79 -4.85 2 4 0 45 226.349 3 ↓
Mid Mid (pH 6-8) -0.28 -1.38 -44.12 3 4 1 47 227.357 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-propylpiperazin-1-yl)methyl]thiazol-2-yl]methyl]propan-2-amine N-[[4-[(4-propylpiperazin-1-yl)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) 1.64 5.95 -83.79 3 4 2 37 298.5 7 ↓
Hi High (pH 8-9.5) 1.64 2.49 -3.58 1 4 0 31 296.484 7 ↓
Mid Mid (pH 6-8) 1.64 3.69 -36.66 2 4 1 36 297.492 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[4-[(4-propylpiperazin-1-yl)methyl]thiazol-2-yl]methyl]propan-1-amine 2-methyl-N-[[4-[(4-propylpiperaz…

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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) 2.09 6.87 -86.77 3 4 2 37 312.527 8 ↓
Hi High (pH 8-9.5) 2.09 3.24 -3.6 1 4 0 31 310.511 8 ↓
Mid Mid (pH 6-8) 2.09 4.61 -38.76 2 4 1 36 311.519 8 ↓

Analogs

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Popular Name: 1-[4-[(4-ethylpiperazin-1-yl)methyl]thiazol-2-yl]-N-methyl-methanamine 1-[4-[(4-ethylpiperazin-1-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) 0.47 3.82 -85.22 3 4 2 37 256.419 5 ↓
Hi High (pH 8-9.5) 0.47 0.11 -4.09 1 4 0 31 254.403 5 ↓
Mid Mid (pH 6-8) 0.47 1.55 -39.35 2 4 1 36 255.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-ethylpiperazin-1-yl)methyl]thiazol-2-yl]methyl]ethanamine N-[[4-[(4-ethylpiperazin-1-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) 0.84 4.38 -82.2 3 4 2 37 270.446 6 ↓
Hi High (pH 8-9.5) 0.84 0.75 -5.2 1 4 0 31 268.43 6 ↓
Mid Mid (pH 6-8) 0.84 2.13 -37.45 2 4 1 36 269.438 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-ethylpiperazin-1-yl)methyl]thiazol-2-yl]methyl]propan-1-amine N-[[4-[(4-ethylpiperazin-1-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) 1.35 5.14 -83.38 3 4 2 37 284.473 7 ↓
Hi High (pH 8-9.5) 1.35 1.52 -5.07 1 4 0 31 282.457 7 ↓
Mid Mid (pH 6-8) 1.35 2.88 -38.23 2 4 1 36 283.465 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-ethylpiperazin-1-yl)methyl]thiazol-2-yl]methyl]propan-2-amine N-[[4-[(4-ethylpiperazin-1-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) 1.14 5.2 -82.89 3 4 2 37 284.473 6 ↓
Hi High (pH 8-9.5) 1.14 1.73 -3.75 1 4 0 31 282.457 6 ↓
Mid Mid (pH 6-8) 1.14 2.94 -36.76 2 4 1 36 283.465 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-ethylpiperazin-1-yl)methyl]thiazol-2-yl]methyl]-2-methyl-propan-2-amine N-[[4-[(4-ethylpiperazin-1-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) 1.66 5.62 -81.47 3 4 2 37 298.5 6 ↓
Hi High (pH 8-9.5) 1.66 2.12 -3.63 1 4 0 31 296.484 6 ↓
Mid Mid (pH 6-8) 1.66 3.37 -34.57 2 4 1 36 297.492 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-ethylpiperazin-1-yl)methyl]thiazol-2-yl]methyl]-2-methyl-propan-1-amine N-[[4-[(4-ethylpiperazin-1-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) 1.59 6.13 -85.75 3 4 2 37 298.5 7 ↓
Hi High (pH 8-9.5) 1.59 2.49 -3.71 1 4 0 31 296.484 7 ↓
Mid Mid (pH 6-8) 1.59 3.86 -39.08 2 4 1 36 297.492 7 ↓

Analogs

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Popular Name: [4-[(4-ethylpiperazin-1-yl)methyl]thiazol-2-yl]methanamine [4-[(4-ethylpiperazin-1-yl)methy…

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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) 0.10 1.66 -88.39 4 4 2 48 242.392 4 ↓
Hi High (pH 8-9.5) 0.10 -1.01 -4.63 2 4 0 45 240.376 4 ↓
Mid Mid (pH 6-8) 0.10 -0.62 -43.92 3 4 1 47 241.384 4 ↓

Analogs

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Popular Name: 1-[4-[(4-isopropylpiperazin-1-yl)methyl]thiazol-2-yl]-N-methyl-methanamine 1-[4-[(4-isopropylpiperazin-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) 0.77 4.33 -83.91 3 4 2 37 270.446 5 ↓
Mid Mid (pH 6-8) 0.77 4.19 -89.89 3 4 2 37 270.446 5 ↓

Analogs

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Popular Name: N-[[4-[(4-isopropylpiperazin-1-yl)methyl]thiazol-2-yl]methyl]ethanamine N-[[4-[(4-isopropylpiperazin-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) 1.14 4.89 -81.03 3 4 2 37 284.473 6 ↓
Mid Mid (pH 6-8) 1.14 4.95 -89.07 3 4 2 37 284.473 6 ↓

Analogs

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Popular Name: N-[[4-[(4-isopropylpiperazin-1-yl)methyl]thiazol-2-yl]methyl]propan-1-amine N-[[4-[(4-isopropylpiperazin-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) 1.64 5.65 -82.16 3 4 2 37 298.5 7 ↓
Mid Mid (pH 6-8) 1.64 3.45 -38.08 2 4 1 36 297.492 7 ↓
Mid Mid (pH 6-8) 1.64 5.7 -90.6 3 4 2 37 298.5 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-isopropylpiperazin-1-yl)methyl]thiazol-2-yl]methyl]propan-2-amine N-[[4-[(4-isopropylpiperazin-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) 1.44 5.43 -79.67 3 4 2 37 298.5 6 ↓
Mid Mid (pH 6-8) 1.44 5.48 -88.06 3 4 2 37 298.5 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-isopropylpiperazin-1-yl)methyl]thiazol-2-yl]methyl]-2-methyl-propan-2-amine N-[[4-[(4-isopropylpiperazin-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) 1.95 6.14 -80.05 3 4 2 37 312.527 6 ↓
Mid Mid (pH 6-8) 1.95 6 -87.13 3 4 2 37 312.527 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-isopropylpiperazin-1-yl)methyl]thiazol-2-yl]methyl]-2-methyl-propan-1-amine N-[[4-[(4-isopropylpiperazin-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) 1.89 6.34 -82.29 3 4 2 37 312.527 7 ↓
Mid Mid (pH 6-8) 1.89 6.39 -91.03 3 4 2 37 312.527 7 ↓
Mid Mid (pH 6-8) 1.89 4.15 -38.09 2 4 1 36 311.519 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(4-isopropylpiperazin-1-yl)methyl]thiazol-2-yl]methanamine [4-[(4-isopropylpiperazin-1-yl)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) 0.39 2.17 -87.2 4 4 2 48 256.419 4 ↓
Mid Mid (pH 6-8) 0.39 2.21 -94.7 4 4 2 48 256.419 4 ↓
Mid Mid (pH 6-8) 0.39 1.76 -33.44 3 4 1 47 255.411 4 ↓

Analogs

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Popular Name: 4-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-2-methyl-thiazole 4-[[(2S,6R)-2,6-dimethylpiperazi…

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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 2.44 -36.8 2 3 1 33 226.369 2 ↓
Hi High (pH 8-9.5) 0.58 1.1 -4.42 1 3 0 28 225.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-methyl-thiazole 4-[[(2S,6S)-2,6-dimethylpiperazi…

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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 2.69 -38.06 2 3 1 33 226.369 2 ↓
Hi High (pH 8-9.5) 0.58 1.52 -4.35 1 3 0 28 225.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R,6R)-2,6-dimethylpiperazin-1-yl]methyl]-2-methyl-thiazole 4-[[(2R,6R)-2,6-dimethylpiperazi…

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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 2.4 -39.97 2 3 1 33 226.369 2 ↓
Hi High (pH 8-9.5) 0.58 1.24 -4.72 1 3 0 28 225.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-2-ethyl-thiazole 4-[[(2S,6R)-2,6-dimethylpiperazi…

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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) 1.15 3.19 -36.49 2 3 1 33 240.396 3 ↓
Hi High (pH 8-9.5) 1.15 1.85 -4.2 1 3 0 28 239.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-2-ethyl-thiazole 4-[[(2S,6S)-2,6-dimethylpiperazi…

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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) 1.15 3.44 -37.71 2 3 1 33 240.396 3 ↓
Hi High (pH 8-9.5) 1.15 2.28 -4.12 1 3 0 28 239.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R,6R)-2,6-dimethylpiperazin-1-yl]methyl]-2-ethyl-thiazole 4-[[(2R,6R)-2,6-dimethylpiperazi…

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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) 1.15 3.15 -39.72 2 3 1 33 240.396 3 ↓
Hi High (pH 8-9.5) 1.15 1.99 -4.52 1 3 0 28 239.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(4-tert-butylpiperazin-1-yl)methyl]thiazol-2-yl]-N-methyl-methanamine 1-[4-[(4-tert-butylpiperazin-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) 1.28 4.55 -82.94 3 4 2 37 284.473 5 ↓
Hi High (pH 8-9.5) 1.28 3.11 -29.78 2 4 1 33 283.465 5 ↓
Hi High (pH 8-9.5) 1.28 0.98 -3.87 1 4 0 31 282.457 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-tert-butylpiperazin-1-yl)methyl]thiazol-2-yl]methyl]ethanamine N-[[4-[(4-tert-butylpiperazin-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) 1.66 5.11 -80.05 3 4 2 37 298.5 6 ↓
Hi High (pH 8-9.5) 1.66 3.74 -31.95 2 4 1 33 297.492 6 ↓
Hi High (pH 8-9.5) 1.66 1.63 -4.94 1 4 0 31 296.484 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[(4-tert-butylpiperazin-1-yl)methyl]thiazol-2-yl]methyl]propan-1-amine N-[[4-[(4-tert-butylpiperazin-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) 2.16 5.87 -81.21 3 4 2 37 312.527 7 ↓
Hi High (pH 8-9.5) 2.16 4.51 -31.8 2 4 1 33 311.519 7 ↓
Hi High (pH 8-9.5) 2.16 3.75 -37.94 2 4 1 36 311.519 7 ↓

Parameters Provided:

ring.id = 48602
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 = 48602 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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