5-[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 529971
• Molecular Formular: C17H15N3O2S2
• Molecular Mass: 357.4499
• Monoisotopic Mass: 357.06056874
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)nc2c(s1)cccc2
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H15N3O2S2/c18-15(21)14-8-7-13(23-14)11-5-3-9-20(11)17(22)16-19-10-4-1-2-6-12(10)24-16/h1-2,4,6-8,11H,3,5,9H2,(H2,18,21)
• InChIKey: SXOVLIRAEMDRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(1,3-benzothiazole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: 5-[1-(1,3-benzothiazol-2-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4904585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8750076
• LogD (pH = 7.4): 2.875008
• Log P: 2.8750079
• Molar Refractivity: 93.0539 cm^3
• Polarizability: 36.239162 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.07
• LOG S: -3.57
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 3