5-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 326020
• Molecular Formular: C15H17N3O2S3
• Molecular Mass: 367.50938
• Monoisotopic Mass: 367.0482898
• SMILES: N1(C(c2sc(C(=O)N)cc2)CCC1)C(=O)CSc1nc(cs1)C
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)CSc1scc(n1)C
• InChI: InChI=1S/C15H17N3O2S3/c1-9-7-21-15(17-9)22-8-13(19)18-6-2-3-10(18)11-4-5-12(23-11)14(16)20/h4-5,7,10H,2-3,6,8H2,1H3,(H2,16,20)
• InChIKey: WIZGPOFMBZJTMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-(1-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: 5-(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.490517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9688935
• LogD (pH = 7.4): 1.9689333
• Log P: 1.9689336
• Molar Refractivity: 93.5141 cm^3
• Polarizability: 35.663967 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.36
• LOG S: -3.04
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 5