N-methyl-N-(1-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-2-phenylethyl)thiophene-3-carboxamide

• ChemBase ID: 834952
• Molecular Formular: C24H27N3O2S3
• Molecular Mass: 485.68508
• Monoisotopic Mass: 485.12654012
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC(C(N(C(=O)c2cscc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1
• InChI: InChI=1S/C24H27N3O2S3/c1-26(22(28)19-10-13-31-15-19)21(14-17-6-4-3-5-7-17)18-8-11-27(12-9-18)23(29)20-16-32-24(25-20)30-2/h3-7,10,13,15-16,18,21H,8-9,11-12,14H2,1-2H3
• InChIKey: ZSKDLOORPDSIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-2-phenylethyl)thiophene-3-carboxamide
• IUPAC Traditional name: N-methyl-N-(1-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-2-phenylethyl)thiophene-3-carboxamide
• Synonyms: N-methyl-N-[1-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4-piperidinyl)-2-phenylethyl]-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0501676
• LogD (pH = 7.4): 5.0501676
• Log P: 5.0501676
• Molar Refractivity: 133.3528 cm^3
• Polarizability: 50.57709 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.23
• LOG S: -6.07
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6