N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 719742
• Molecular Formular: C16H12N6OS2
• Molecular Mass: 368.43608
• Monoisotopic Mass: 368.05140103
• SMILES: n1(c(nnn1)CNC(=O)c1nc(sc1)c1sccc1)c1ccccc1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C16H12N6OS2/c23-15(12-10-25-16(18-12)13-7-4-8-24-13)17-9-14-19-20-21-22(14)11-5-2-1-3-6-11/h1-8,10H,9H2,(H,17,23)
• InChIKey: HZDQRQHDTCLZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.43373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7291875
• LogD (pH = 7.4): 2.7291875
• Log P: 2.7291875
• Molar Refractivity: 107.7355 cm^3
• Polarizability: 36.706177 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: 5
• H Donor: 1
• Log P: 2.81
• LOG S: -4.29
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5