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

• ChemBase ID: 835868
• Molecular Formular: C15H16N6OS
• Molecular Mass: 328.39214
• Monoisotopic Mass: 328.11063016
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(C(c2nccs2)C)C)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C15H16N6OS/c1-10(14-16-8-9-23-14)20(2)15(22)12-6-4-11(5-7-12)13-17-19-21(3)18-13/h4-10H,1-3H3
• InChIKey: PTMFQCHMRGMSBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.437777
• LogD (pH = 7.4): 2.4379454
• Log P: 2.4379475
• Molar Refractivity: 111.1499 cm^3
• Polarizability: 33.184235 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.99
• LOG S: -3.2
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4