N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(4-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 570977
• Molecular Formular: C19H18N6OS2
• Molecular Mass: 410.51582
• Monoisotopic Mass: 410.09835123
• SMILES: n1(nnnc1)c1cc(C(=O)NC(c2nc(sc2)C)C)cc(c2scc(c2)C)c1
• Canonical SMILES: Cc1csc(c1)c1cc(cc(c1)n1cnnn1)C(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C19H18N6OS2/c1-11-4-18(28-8-11)14-5-15(7-16(6-14)25-10-20-23-24-25)19(26)21-12(2)17-9-27-13(3)22-17/h4-10,12H,1-3H3,(H,21,26)
• InChIKey: ANVMJLBYUIKPAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(4-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(4-methylthiophen-2-yl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(4-methyl-2-thienyl)-5-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9472065
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.178492
• LogD (pH = 7.4): 3.1793373
• Log P: 3.179348
• Molar Refractivity: 112.2687 cm^3
• Polarizability: 42.670437 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.75
• LOG S: -6.62
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5