N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 847113
• Molecular Formular: C17H14N4O2S2
• Molecular Mass: 370.44866
• Monoisotopic Mass: 370.05581771
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C17H14N4O2S2/c1-23-10-4-5-11-12(7-10)20-15(19-11)8-18-16(22)13-9-25-17(21-13)14-3-2-6-24-14/h2-7,9H,8H2,1H3,(H,18,22)(H,19,20)
• InChIKey: HWAXIVIOVANGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.415307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.604551
• LogD (pH = 7.4): 2.816721
• Log P: 2.8203502
• Molar Refractivity: 106.1743 cm^3
• Polarizability: 38.17789 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.29
• LOG S: -4.7
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5