7-oxo-2-(pyridine-4-amido)-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 826843
• Molecular Formular: C22H17F3N4O4S
• Molecular Mass: 490.4549896
• Monoisotopic Mass: 490.0922607
• SMILES: c12c(nc(s1)NC(=O)c1ccncc1)CC(C(=O)NCc1c(OC(F)(F)F)cccc1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1ccncc1)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C22H17F3N4O4S/c23-22(24,25)33-17-4-2-1-3-13(17)11-27-19(31)14-9-15-18(16(30)10-14)34-21(28-15)29-20(32)12-5-7-26-8-6-12/h1-8,14H,9-11H2,(H,27,31)(H,28,29,32)
• InChIKey: MOELNDJEJSVXKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxo-2-(pyridine-4-amido)-N-{[2-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: 7-oxo-2-(pyridine-4-amido)-N-{[2-(trifluoromethoxy)phenyl]methyl}-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• Synonyms: 2-(isonicotinoylamino)-7-oxo-N-[2-(trifluoromethoxy)benzyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.191543
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2995913
• LogD (pH = 7.4): 3.2997286
• Log P: 3.2997978
• Molar Refractivity: 112.387 cm^3
• Polarizability: 43.02401 Å^3
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.54
• LOG S: -5.53
• Polar Surface Area: 110.28 Å^2
• Rotatable Bonds: 6