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

• ChemBase ID: 30650
• Molecular Formular: C8H10ClN3OS
• Molecular Mass: 231.7025
• Monoisotopic Mass: 231.02331064
• SMILES: s1c(nnc1C1CCC1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nnc(s1)C1CCC1
• InChI: InChI=1S/C8H10ClN3OS/c9-4-6(13)10-8-12-11-7(14-8)5-2-1-3-5/h5H,1-4H2,(H,10,12,13)
• InChIKey: JTFYPGWANGGREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 878668-04-3
• MDL Number: MFCD07392077
• PubChem SID: 160993957
• PubChem CID: 6488138

CALCULATED PROPERTIES

• Acid pKa: 10.291433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5550182
• LogD (pH = 7.4): 1.5544962
• Log P: 1.5550257
• Molar Refractivity: 56.9196 cm^3
• Polarizability: 20.689383 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