3,4-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-sulfamoylbenzamide

• ChemBase ID: 456824
• Molecular Formular: C16H19N5O3S2
• Molecular Mass: 393.48376
• Monoisotopic Mass: 393.09293149
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1cc(S(=O)(=O)N)c(c(c1)C)C
• Canonical SMILES: Cc1sc2n(n1)cc(n2)CCNC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C16H19N5O3S2/c1-9-6-12(7-14(10(9)2)26(17,23)24)15(22)18-5-4-13-8-21-16(19-13)25-11(3)20-21/h6-8H,4-5H2,1-3H3,(H,18,22)(H2,17,23,24)
• InChIKey: CJPCHNQNBXSWIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-sulfamoylbenzamide
• IUPAC Traditional name: 3,4-dimethyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-sulfamoylbenzamide
• Synonyms: 3-(aminosulfonyl)-4,5-dimethyl-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.178592
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6525519
• LogD (pH = 7.4): 1.6552272
• Log P: 1.6559095
• Molar Refractivity: 121.055 cm^3
• Polarizability: 37.895924 Å^3
• Polar Surface Area: 119.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.69
• LOG S: -3.51
• Polar Surface Area: 119.45 Å^2
• Rotatable Bonds: 5