2-(methylamino)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 652648
• Molecular Formular: C13H13N5O2S
• Molecular Mass: 303.33962
• Monoisotopic Mass: 303.07899568
• SMILES: c1(nc(sc1)NC)C(=O)NCc1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: CNc1scc(n1)C(=O)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C13H13N5O2S/c1-14-13-18-10(6-21-13)11(19)15-5-7-2-3-8-9(4-7)17-12(20)16-8/h2-4,6H,5H2,1H3,(H,14,18)(H,15,19)(H2,16,17,20)
• InChIKey: XUSFHCUPGRPCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-(methylamino)-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.700088
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.1458621
• LogD (pH = 7.4): 1.145868
• Log P: 1.1458701
• Molar Refractivity: 83.086 cm^3
• Polarizability: 28.897396 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 0.05
• LOG S: -2.77
• Polar Surface Area: 102.67 Å^2
• Rotatable Bonds: 4