N-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 321151
• Molecular Formular: C18H15N3O2S2
• Molecular Mass: 369.4606
• Monoisotopic Mass: 369.06056874
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NC1CC(=O)N(C1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1c1ccccc1)NC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C18H15N3O2S2/c22-16-9-12(10-21(16)13-5-2-1-3-6-13)19-17(23)14-11-25-18(20-14)15-7-4-8-24-15/h1-8,11-12H,9-10H2,(H,19,23)
• InChIKey: AQWBVKINTOZWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(5-oxo-1-phenylpyrrolidin-3-yl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-(5-oxo-1-phenyl-3-pyrrolidinyl)-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.796459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7957296
• LogD (pH = 7.4): 2.7957296
• Log P: 2.7957296
• Molar Refractivity: 106.7394 cm^3
• Polarizability: 37.361794 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -4.03
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4