4-ethyl-N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 404364
• Molecular Formular: C14H15N5O2S
• Molecular Mass: 317.3662
• Monoisotopic Mass: 317.09464575
• SMILES: c1(c(nns1)CC)C(=O)NCc1nc2c([nH]1)ccc(c2)OC
• Canonical SMILES: CCc1nnsc1C(=O)NCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C14H15N5O2S/c1-3-9-13(22-19-18-9)14(20)15-7-12-16-10-5-4-8(21-2)6-11(10)17-12/h4-6H,3,7H2,1-2H3,(H,15,20)(H,16,17)
• InChIKey: QMASXXVJANZOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: 4-ethyl-N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1,2,3-thiadiazole-5-carboxamide
• Synonyms: 4-ethyl-N-[(5-methoxy-1H-benzimidazol-2-yl)methyl]-1,2,3-thiadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2392546
• LogD (pH = 7.4): 1.5211548
• Log P: 1.5268717
• Molar Refractivity: 82.6469 cm^3
• Polarizability: 32.0088 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.362082

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.23
• LOG S: -3.41
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 5