N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 586559
• Molecular Formular: C15H11F3N4O2S
• Molecular Mass: 368.3336496
• Monoisotopic Mass: 368.05548127
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NCc1nnc(o1)C
• Canonical SMILES: O=C(c1csc(n1)c1ccc(cc1)C(F)(F)F)NCc1nnc(o1)C
• InChI: InChI=1S/C15H11F3N4O2S/c1-8-21-22-12(24-8)6-19-13(23)11-7-25-14(20-11)9-2-4-10(5-3-9)15(16,17)18/h2-5,7H,6H2,1H3,(H,19,23)
• InChIKey: ZORUNAUAJGQDCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• Synonyms: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.450677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8969676
• LogD (pH = 7.4): 1.896968
• Log P: 1.896968
• Molar Refractivity: 95.2507 cm^3
• Polarizability: 30.868647 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -4.05
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 5