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

• ChemBase ID: 231567
• Molecular Formular: C9H14ClN3OS
• Molecular Mass: 247.74496
• Monoisotopic Mass: 247.05461076
• SMILES: c1(sc(nn1)CCCCC)NC(=O)CCl
• Canonical SMILES: CCCCCc1nnc(s1)NC(=O)CCl
• InChI: InChI=1S/C9H14ClN3OS/c1-2-3-4-5-8-12-13-9(15-8)11-7(14)6-10/h2-6H2,1H3,(H,11,13,14)
• InChIKey: RDVDUFOQEMNCNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15777-49-8
• MDL Number: MFCD00450234
• PubChem SID: 164287477
• PubChem CID: 2306685

CALCULATED PROPERTIES

• Acid pKa: 10.298201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3648949
• LogD (pH = 7.4): 2.3643813
• Log P: 2.3649027
• Molar Refractivity: 63.3493 cm^3
• Polarizability: 23.207262 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.758

Product Information

• Purity: 95%