N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase ID: 579614
• Molecular Formular: C15H18N4O3S2
• Molecular Mass: 366.45842
• Monoisotopic Mass: 366.08203246
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2n3c(=NCC3)sc2)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)NCc1csc2=NCCn12
• InChI: InChI=1S/C15H18N4O3S2/c1-9-5-11(6-13(10(9)2)24(16,21)22)14(20)18-7-12-8-23-15-17-3-4-19(12)15/h5-6,8H,3-4,7H2,1-2H3,(H,18,20)(H2,16,21,22)
• InChIKey: QBEAXKDPNSRIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC Traditional name: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3,4-dimethyl-5-sulfamoylbenzamide
• Synonyms: 3-(aminosulfonyl)-N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-4,5-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.178205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1921636
• LogD (pH = 7.4): 0.72957987
• Log P: 0.7441403
• Molar Refractivity: 96.5859 cm^3
• Polarizability: 36.33525 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.67
• LOG S: -2.44
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 4