2-benzyl-N-(pyridin-3-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 410843
• Molecular Formular: C16H13N3OS
• Molecular Mass: 295.35892
• Monoisotopic Mass: 295.07793305
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)Nc1cnccc1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)Nc1cccnc1
• InChI: InChI=1S/C16H13N3OS/c20-16(18-13-7-4-8-17-10-13)14-11-21-15(19-14)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H,18,20)
• InChIKey: AUUYZAQPNGDZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-(pyridin-3-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-benzyl-N-(pyridin-3-yl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-benzyl-N-3-pyridinyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.195912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.822289
• LogD (pH = 7.4): 2.8490632
• Log P: 2.849506
• Molar Refractivity: 83.4336 cm^3
• Polarizability: 31.184912 Å^3
• Polar Surface Area: 54.88 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: 3.05
• LOG S: -3.96
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4