4-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 542654
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H23N3O2S/c1-12(2)19-21-13(3)17(25-19)18(24)20-11-14-6-8-15(9-7-14)22-10-4-5-16(22)23/h6-9,12H,4-5,10-11H2,1-3H3,(H,20,24)
• InChIKey: NUESKWHXDZSTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-4-methyl-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1,3-thiazole-5-carboxamide
• Synonyms: 2-isopropyl-4-methyl-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3899465
• LogD (pH = 7.4): 2.390003
• Log P: 2.390004
• Molar Refractivity: 98.746 cm^3
• Polarizability: 37.43867 Å^3
• Polar Surface Area: 62.3 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: 2.34
• LOG S: -3.81
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5