N-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase ID: 569844
• Molecular Formular: C17H23N3OS2
• Molecular Mass: 349.51402
• Monoisotopic Mass: 349.12825437
• SMILES: c1(NC(=O)c2sc(C3N(CC(C)C)CCC3)cc2)ncc(s1)C
• Canonical SMILES: CC(CN1CCCC1c1ccc(s1)C(=O)Nc1ncc(s1)C)C
• InChI: InChI=1S/C17H23N3OS2/c1-11(2)10-20-8-4-5-13(20)14-6-7-15(23-14)16(21)19-17-18-9-12(3)22-17/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,18,19,21)
• InChIKey: TYAFQDLNKKJACB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-(5-methyl-1,3-thiazol-2-yl)-5-[1-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• Synonyms: 5-(1-isobutyl-2-pyrrolidinyl)-N-(5-methyl-1,3-thiazol-2-yl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.51381
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6352905
• LogD (pH = 7.4): 3.2935996
• Log P: 4.603197
• Molar Refractivity: 97.5016 cm^3
• Polarizability: 36.700092 Å^3
• Polar Surface Area: 45.23 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: 3.79
• LOG S: -4.99
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5