4-methyl-2-(propan-2-yl)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 819483
• Molecular Formular: C15H19N3O3S2
• Molecular Mass: 353.45966
• Monoisotopic Mass: 353.08678348
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H19N3O3S2/c1-9(2)15-18-10(3)13(22-15)14(19)17-8-11-4-6-12(7-5-11)23(16,20)21/h4-7,9H,8H2,1-3H3,(H,17,19)(H2,16,20,21)
• InChIKey: FHXLZHPJTJQOAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(propan-2-yl)-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-4-methyl-N-[(4-sulfamoylphenyl)methyl]-1,3-thiazole-5-carboxamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217141
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6671904
• LogD (pH = 7.4): 1.6666689
• Log P: 1.6672553
• Molar Refractivity: 90.0297 cm^3
• Polarizability: 34.93744 Å^3
• Polar Surface Area: 102.15 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: 1.68
• LOG S: -3.21
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 5