2-methyl-3-[2-(pyridin-3-yl)acetamido]-N-(1,3-thiazol-2-yl)benzamide

• ChemBase ID: 826369
• Molecular Formular: C18H16N4O2S
• Molecular Mass: 352.41024
• Monoisotopic Mass: 352.09939677
• SMILES: N(C(=O)c1c(c(NC(=O)Cc2cnccc2)ccc1)C)c1nccs1
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)Nc1nccs1)Cc1cccnc1
• InChI: InChI=1S/C18H16N4O2S/c1-12-14(17(24)22-18-20-8-9-25-18)5-2-6-15(12)21-16(23)10-13-4-3-7-19-11-13/h2-9,11H,10H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: WVLZHHBJWSPLJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[2-(pyridin-3-yl)acetamido]-N-(1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 2-methyl-3-[2-(pyridin-3-yl)acetamido]-N-(1,3-thiazol-2-yl)benzamide
• Synonyms: 2-methyl-3-[(pyridin-3-ylacetyl)amino]-N-1,3-thiazol-2-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.083331
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6949418
• LogD (pH = 7.4): 2.7748172
• Log P: 2.7759726
• Molar Refractivity: 98.7424 cm^3
• Polarizability: 36.0824 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.75
• LOG S: -1.11
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5