2-[(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(4-acetamidophenyl)acetamide

• ChemBase ID: 14594
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: n1(c(nnn1)SCC(=O)Nc1ccc(cc1)NC(=O)C)C1CCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)C)CSc1nnnn1C1CCCCC1
• InChI: InChI=1S/C17H22N6O2S/c1-12(24)18-13-7-9-14(10-8-13)19-16(25)11-26-17-20-21-22-23(17)15-5-3-2-4-6-15/h7-10,15H,2-6,11H2,1H3,(H,18,24)(H,19,25)
• InChIKey: ZNEZKXBCHGJGEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(4-acetamidophenyl)acetamide
• IUPAC Traditional name: 2-[(1-cyclohexyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(4-acetamidophenyl)acetamide
• Synonyms: N-(4-Acetylamino-phenyl)-2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-acetamide

Database IDs

• MDL Number: MFCD05237177
• PubChem SID: 160977901
• PubChem CID: 1132644

CALCULATED PROPERTIES

• Acid pKa: 13.681009
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.303111
• LogD (pH = 7.4): 2.3031108
• Log P: 2.303111
• Molar Refractivity: 116.1535 cm^3
• Polarizability: 38.110962 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false