2-chloro-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase ID: 26856
• Molecular Formular: C10H14ClN3OS
• Molecular Mass: 259.75566
• Monoisotopic Mass: 259.05461076
• SMILES: s1c(nnc1C1CCCCC1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nnc(s1)C1CCCCC1
• InChI: InChI=1S/C10H14ClN3OS/c11-6-8(15)12-10-14-13-9(16-10)7-4-2-1-3-5-7/h7H,1-6H2,(H,12,14,15)
• InChIKey: ACEZIQNQBGAOOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide
• Synonyms: 2-Chloro-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-acetamide

Database IDs

• MDL Number: MFCD03423372
• PubChem SID: 160990163
• PubChem CID: 4117822

CALCULATED PROPERTIES

• Acid pKa: 10.291434
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4441555
• LogD (pH = 7.4): 2.4436336
• Log P: 2.444163
• Molar Refractivity: 66.1216 cm^3
• Polarizability: 24.323313 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false