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Analogs

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Popular Name: 5-Chloromethyl-3-(2-thienylmethyl)-1,2,4-oxadiazole, 97% 5-Chloromethyl-3-(2-thienylmethy…

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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) 2.47 3.93 -7.95 0 3 0 39 214.677 3 ↓

Analogs

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Popular Name: 5-(2-chloroethyl)-3-(2-thienylmethyl)-1,2,4-oxadiazole 5-(2-chloroethyl)-3-(2-thienylme…

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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 4.73 -6.78 0 3 0 39 228.704 4 ↓

Analogs

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Popular Name: 5-[(1S)-1-chloroethyl]-3-(2-thienylmethyl)-1,2,4-oxadiazole 5-[(1S)-1-chloroethyl]-3-(2-thie…

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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) 2.83 4.62 -6.64 0 3 0 39 228.704 3 ↓

Analogs

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Popular Name: 5-[(1R)-1-chloroethyl]-3-(2-thienylmethyl)-1,2,4-oxadiazole 5-[(1R)-1-chloroethyl]-3-(2-thie…

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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) 2.83 4.62 -6.82 0 3 0 39 228.704 3 ↓

Analogs

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Popular Name: 5-(3-chloropropyl)-3-(2-thienylmethyl)-1,2,4-oxadiazole 5-(3-chloropropyl)-3-(2-thienylm…

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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) 2.95 5.5 -9.19 0 3 0 39 242.731 5 ↓

Analogs

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Popular Name: (1S)-3-methyl-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (1S)-3-methyl-1-[3-(2-thienylmet…

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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 3.43 -48.83 3 4 1 67 252.363 5 ↓
Hi High (pH 8-9.5) 1.04 3.16 -5.51 2 4 0 65 251.355 5 ↓

Analogs

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Popular Name: (1R)-3-methyl-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (1R)-3-methyl-1-[3-(2-thienylmet…

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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 3.41 -47.94 3 4 1 67 252.363 5 ↓
Hi High (pH 8-9.5) 1.04 3.09 -6.63 2 4 0 65 251.355 5 ↓

Analogs

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Popular Name: 2-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine 2-[3-(2-thienylmethyl)-1,2,4-oxa…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.88 1.47 -53.48 3 4 1 67 210.282 4 ↓

Analogs

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Popular Name: (1S)-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine (1S)-1-[3-(2-thienylmethyl)-1,2,…

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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) -0.24 1.37 -49.03 3 4 1 67 210.282 3 ↓
Hi High (pH 8-9.5) -0.24 1.02 -7.08 2 4 0 65 209.274 3 ↓

Analogs

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Popular Name: (1R)-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine (1R)-1-[3-(2-thienylmethyl)-1,2,…

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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) -0.24 1.36 -48.19 3 4 1 67 210.282 3 ↓
Hi High (pH 8-9.5) -0.24 1.01 -7.25 2 4 0 65 209.274 3 ↓

Analogs

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Popular Name: N-methyl-3-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine N-methyl-3-[3-(2-thienylmethyl)-…

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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) 2.13 4.13 -46.43 2 4 1 56 238.336 6 ↓

Analogs

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Popular Name: 6-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine 6-[3-(2-thienylmethyl)-1,2,4-oxa…

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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) 2.43 4.6 -48.25 3 4 1 67 266.39 8 ↓

Analogs

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Popular Name: (1S)-3-methylsulfonyl-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (1S)-3-methylsulfonyl-1-[3-(2-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) -0.94 -0.27 -69.72 3 6 1 101 302.401 6 ↓
Hi High (pH 8-9.5) -0.94 -0.61 -20.14 2 6 0 99 301.393 6 ↓

Analogs

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Popular Name: (1R)-3-methylsulfonyl-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (1R)-3-methylsulfonyl-1-[3-(2-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) -0.94 -0.28 -68.38 3 6 1 101 302.401 6 ↓
Hi High (pH 8-9.5) -0.94 -0.58 -17.45 2 6 0 99 301.393 6 ↓

Analogs

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Popular Name: (1S)-3-methylsulfanyl-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (1S)-3-methylsulfanyl-1-[3-(2-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) 0.18 3.39 -53.27 3 4 1 67 270.403 6 ↓
Hi High (pH 8-9.5) 0.18 3.09 -7.18 2 4 0 65 269.395 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-methylsulfanyl-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (1R)-3-methylsulfanyl-1-[3-(2-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) 0.18 3.39 -52.19 3 4 1 67 270.403 6 ↓
Hi High (pH 8-9.5) 0.18 3.06 -8.38 2 4 0 65 269.395 6 ↓

Analogs

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Popular Name: (1S,2S)-1-amino-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-ol (1S,2S)-1-amino-1-[3-(2-thienylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.88 -1.14 -52.47 4 5 1 87 240.308 4 ↓
Mid Mid (pH 6-8) -0.88 -1.42 -7.95 3 5 0 85 239.3 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-amino-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-ol (1S,2R)-1-amino-1-[3-(2-thienylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.88 -0.71 -52.86 4 5 1 87 240.308 4 ↓
Mid Mid (pH 6-8) -0.88 -0.98 -7.94 3 5 0 85 239.3 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-amino-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-ol (1R,2S)-1-amino-1-[3-(2-thienylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.88 -0.8 -51.61 4 5 1 87 240.308 4 ↓
Mid Mid (pH 6-8) -0.88 -1.14 -9.39 3 5 0 85 239.3 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-amino-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-ol (1R,2R)-1-amino-1-[3-(2-thienylm…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.88 -1.14 -51.28 4 5 1 87 240.308 4 ↓
Mid Mid (pH 6-8) -0.88 -1.46 -9.34 3 5 0 85 239.3 4 ↓

Analogs

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Popular Name: (1S)-2-methyl-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (1S)-2-methyl-1-[3-(2-thienylmet…

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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) 0.51 2.66 -48.17 3 4 1 67 238.336 4 ↓
Hi High (pH 8-9.5) 0.51 2.38 -5.63 2 4 0 65 237.328 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-methyl-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (1R)-2-methyl-1-[3-(2-thienylmet…

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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) 0.51 2.76 -46.28 3 4 1 67 238.336 4 ↓
Hi High (pH 8-9.5) 0.51 2.42 -6.88 2 4 0 65 237.328 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methanamine N-methyl-1-[3-(2-thienylmethyl)-…

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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) 1.46 2.59 -45.69 2 4 1 56 210.282 4 ↓
Hi High (pH 8-9.5) 1.46 1.15 -6.74 1 4 0 51 209.274 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-methyl-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (1S,2R)-2-methyl-1-[3-(2-thienyl…

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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) 1.01 3.38 -48.67 3 4 1 67 252.363 5 ↓
Hi High (pH 8-9.5) 1.01 3.11 -5.59 2 4 0 65 251.355 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-methyl-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (1S,2S)-2-methyl-1-[3-(2-thienyl…

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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) 1.01 3.31 -49.18 3 4 1 67 252.363 5 ↓
Hi High (pH 8-9.5) 1.01 3.04 -5.6 2 4 0 65 251.355 5 ↓

Analogs

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Popular Name: (1R,2R)-2-methyl-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (1R,2R)-2-methyl-1-[3-(2-thienyl…

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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) 1.01 3.31 -47.99 3 4 1 67 252.363 5 ↓
Hi High (pH 8-9.5) 1.01 3 -6.75 2 4 0 65 251.355 5 ↓

Analogs

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Popular Name: (1R,2S)-2-methyl-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (1R,2S)-2-methyl-1-[3-(2-thienyl…

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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) 1.01 3.4 -47.44 3 4 1 67 252.363 5 ↓
Hi High (pH 8-9.5) 1.01 3.06 -6.79 2 4 0 65 251.355 5 ↓

Analogs

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Popular Name: (2R)-2-amino-2-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]ethanol (2R)-2-amino-2-[3-(2-thienylmeth…

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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) -1.25 -1.91 -45.68 4 5 1 87 226.281 4 ↓
Mid Mid (pH 6-8) -1.25 -2.26 -7.41 3 5 0 85 225.273 4 ↓

Analogs

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Popular Name: (2S)-2-amino-2-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]ethanol (2S)-2-amino-2-[3-(2-thienylmeth…

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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) -1.25 -1.91 -45.03 4 5 1 87 226.281 4 ↓
Mid Mid (pH 6-8) -1.25 -2.31 -7.56 3 5 0 85 225.273 4 ↓

Analogs

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Popular Name: 5-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine 5-[3-(2-thienylmethyl)-1,2,4-oxa…

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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 3.81 -48.88 3 4 1 67 252.363 7 ↓

Analogs

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Popular Name: (2S)-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (2S)-1-[3-(2-thienylmethyl)-1,2,…

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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) 1.28 2.14 -45 3 4 1 67 224.309 4 ↓

Analogs

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Popular Name: (2R)-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (2R)-1-[3-(2-thienylmethyl)-1,2,…

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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) 1.28 2.34 -44.61 3 4 1 67 224.309 4 ↓

Analogs

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Popular Name: (1S)-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (1S)-1-[3-(2-thienylmethyl)-1,2,…

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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) 0.26 2.17 -47.55 3 4 1 67 224.309 4 ↓
Hi High (pH 8-9.5) 0.26 1.83 -6.74 2 4 0 65 223.301 4 ↓

Analogs

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Popular Name: (1R)-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (1R)-1-[3-(2-thienylmethyl)-1,2,…

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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) 0.26 2.17 -46.66 3 4 1 67 224.309 4 ↓
Hi High (pH 8-9.5) 0.26 1.87 -5.64 2 4 0 65 223.301 4 ↓

Analogs

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Popular Name: (1S)-2,2-dimethyl-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (1S)-2,2-dimethyl-1-[3-(2-thieny…

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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) 1.09 3.15 -48.02 3 4 1 67 252.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2,2-dimethyl-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine (1R)-2,2-dimethyl-1-[3-(2-thieny…

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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) 1.09 3.14 -46.6 3 4 1 67 252.363 4 ↓

Analogs

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Popular Name: (1S)-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (1S)-1-[3-(2-thienylmethyl)-1,2,…

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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) 1.33 3.71 -49.43 3 4 1 67 252.363 6 ↓
Hi High (pH 8-9.5) 1.33 3.38 -6.66 2 4 0 65 251.355 6 ↓

Analogs

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Popular Name: (1R)-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (1R)-1-[3-(2-thienylmethyl)-1,2,…

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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) 1.33 3.71 -48.44 3 4 1 67 252.363 6 ↓
Hi High (pH 8-9.5) 1.33 3.42 -5.56 2 4 0 65 251.355 6 ↓

Analogs

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Popular Name: (2S)-2-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (2S)-2-[3-(2-thienylmethyl)-1,2,…

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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) 3.15 3.36 -45.23 3 4 1 67 252.363 5 ↓
Hi High (pH 8-9.5) 3.15 3.1 -6.82 2 4 0 65 251.355 5 ↓

Analogs

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Popular Name: (2R)-2-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine (2R)-2-[3-(2-thienylmethyl)-1,2,…

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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) 3.15 3.35 -44.22 3 4 1 67 252.363 5 ↓
Hi High (pH 8-9.5) 3.15 3.11 -5.28 2 4 0 65 251.355 5 ↓

Analogs

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Popular Name: (1S)-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (1S)-1-[3-(2-thienylmethyl)-1,2,…

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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) 0.82 2.93 -48.89 3 4 1 67 238.336 5 ↓
Hi High (pH 8-9.5) 0.82 2.6 -6.7 2 4 0 65 237.328 5 ↓

Analogs

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Popular Name: (1R)-1-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (1R)-1-[3-(2-thienylmethyl)-1,2,…

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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) 0.82 2.93 -47.95 3 4 1 67 238.336 5 ↓
Hi High (pH 8-9.5) 0.82 2.64 -5.6 2 4 0 65 237.328 5 ↓

Analogs

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Popular Name: N-[[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine N-[[3-(2-thienylmethyl)-1,2,4-ox…

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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) 2.13 3.98 -42.7 2 4 1 56 238.336 5 ↓
Hi High (pH 8-9.5) 2.13 2.75 -6.37 1 4 0 51 237.328 5 ↓

Analogs

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Popular Name: N-[2-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine N-[2-[3-(2-thienylmethyl)-1,2,4-…

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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) 2.53 4.73 -45.74 2 4 1 56 252.363 6 ↓

Analogs

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Popular Name: N-isopropyl-3-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine N-isopropyl-3-[3-(2-thienylmethy…

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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) 2.80 5.51 -44.79 2 4 1 56 266.39 7 ↓

Analogs

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Popular Name: 2-methyl-N-[2-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine 2-methyl-N-[2-[3-(2-thienylmethy…

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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) 3.05 5.16 -44.42 2 4 1 56 266.39 6 ↓

Analogs

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Popular Name: (2R)-N-[[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine (2R)-N-[[3-(2-thienylmethyl)-1,2…

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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) 2.66 4.78 -42.21 2 4 1 56 252.363 6 ↓
Hi High (pH 8-9.5) 2.66 3.73 -6.24 1 4 0 51 251.355 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine (2S)-N-[[3-(2-thienylmethyl)-1,2…

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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) 2.66 4.79 -42.32 2 4 1 56 252.363 6 ↓
Hi High (pH 8-9.5) 2.66 3.57 -6.18 1 4 0 51 251.355 6 ↓

Analogs

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Popular Name: N-ethyl-2-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine N-ethyl-2-[3-(2-thienylmethyl)-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) 1.88 4.2 -46.91 2 4 1 56 238.336 6 ↓

Analogs

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Popular Name: 2-methyl-4-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine 2-methyl-4-[3-(2-thienylmethyl)-…

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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) 2.57 3.21 -47.54 3 4 1 67 252.363 5 ↓

Parameters Provided:

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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 = 32953 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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