4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide

• ChemBase ID: 854089
• Molecular Formular: C19H18N6OS
• Molecular Mass: 378.45082
• Monoisotopic Mass: 378.12628023
• SMILES: n1c([nH]c2c1cccc2)CN(Cc1ccc(C(=O)Nc2snnc2)cc1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cccc2)Cc1ccc(cc1)C(=O)Nc1cnns1
• InChI: InChI=1S/C19H18N6OS/c1-25(12-17-21-15-4-2-3-5-16(15)22-17)11-13-6-8-14(9-7-13)19(26)23-18-10-20-24-27-18/h2-10H,11-12H2,1H3,(H,21,22)(H,23,26)
• InChIKey: KYZGIJQIDPCUNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide
• IUPAC Traditional name: 4-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide
• Synonyms: 4-{[(1H-benzimidazol-2-ylmethyl)(methyl)amino]methyl}-N-1,2,3-thiadiazol-5-ylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 2.28
• LOG S: -3.9

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.366295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4460536
• LogD (pH = 7.4): 2.7284737
• Log P: 2.8451588
• Molar Refractivity: 106.4422 cm^3
• Polarizability: 40.82617 Å^3
• Polar Surface Area: 86.8 Å^2