3-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 442601
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: c1(nc(no1)CN1CC(N(Cc2cscc2)CC1)CCO)C(=O)NC
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1noc(n1)C(=O)NC
• InChI: InChI=1S/C16H23N5O3S/c1-17-15(23)16-18-14(19-24-16)10-20-4-5-21(13(9-20)2-6-22)8-12-3-7-25-11-12/h3,7,11,13,22H,2,4-6,8-10H2,1H3,(H,17,23)
• InChIKey: CKCBCUGMSJCMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-{[3-(2-hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.611417
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6873072
• LogD (pH = 7.4): -0.03456715
• Log P: 0.3361523
• Molar Refractivity: 96.7762 cm^3
• Polarizability: 36.14147 Å^3
• Polar Surface Area: 94.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.45
• LOG S: -2.79
• Polar Surface Area: 94.73 Å^2
• Rotatable Bonds: 7