N-(2-oxopyrrolidin-3-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 715800
• Molecular Formular: C15H12F3N3O2S
• Molecular Mass: 355.3348896
• Monoisotopic Mass: 355.0602323
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NC1C(=O)NCC1
• Canonical SMILES: O=C1NCCC1NC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H12F3N3O2S/c16-15(17,18)9-3-1-8(2-4-9)14-21-11(7-24-14)13(23)20-10-5-6-19-12(10)22/h1-4,7,10H,5-6H2,(H,19,22)(H,20,23)
• InChIKey: PXTSJAMWLZNQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxopyrrolidin-3-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(2-oxopyrrolidin-3-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• Synonyms: N-(2-oxo-3-pyrrolidinyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 1.9899318
• Molar Refractivity: 91.39 cm^3
• Polarizability: 30.341454 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.372886
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9899315
• LogD (pH = 7.4): 1.9899315

供应商提供(Chembridge)

• Log P: 0.75
• LOG S: -2.43
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2