3-(1H-1,3-benzodiazol-2-ylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide

• ChemBase ID: 430787
• Molecular Formular: C17H20N6OS
• Molecular Mass: 356.4453
• Monoisotopic Mass: 356.14193029
• SMILES: c1(sc(nn1)C)NC(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1nnc(s1)NC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H20N6OS/c1-11-21-22-16(25-11)20-17(24)23-8-4-5-12(10-23)9-15-18-13-6-2-3-7-14(13)19-15/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,18,19)(H,20,22,24)
• InChIKey: HDQQLPBOMSAVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-ylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-ylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
• Synonyms: 3-(1H-benzimidazol-2-ylmethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.293791
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6175816
• LogD (pH = 7.4): 1.8481591
• Log P: 1.8527039
• Molar Refractivity: 98.2818 cm^3
• Polarizability: 37.42733 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -3.75
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3