4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide

• ChemBase ID: 37666
• Molecular Formular: C7H10ClN3OS
• Molecular Mass: 219.6918
• Monoisotopic Mass: 219.02331064
• SMILES: c1(sc(nn1)C)NC(=O)CCCCl
• Canonical SMILES: Cc1nnc(s1)NC(=O)CCCCl
• InChI: InChI=1S/C7H10ClN3OS/c1-5-10-11-7(13-5)9-6(12)3-2-4-8/h2-4H2,1H3,(H,9,11,12)
• InChIKey: CSNHGGCMBSRORE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 392244-44-9
• MDL Number: MFCD03363716
• PubChem SID: 161000973
• PubChem CID: 4067423

CALCULATED PROPERTIES

• Acid pKa: 10.455888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8563286
• LogD (pH = 7.4): 0.85597205
• Log P: 0.85633475
• Molar Refractivity: 54.3738 cm^3
• Polarizability: 19.571718 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false