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

• ChemBase ID: 231735
• Molecular Formular: C14H24ClN3OS
• Molecular Mass: 317.87786
• Monoisotopic Mass: 317.13286108
• SMILES: c1(sc(nn1)CCCCCCCCCC)NC(=O)CCl
• Canonical SMILES: CCCCCCCCCCc1nnc(s1)NC(=O)CCl
• InChI: InChI=1S/C14H24ClN3OS/c1-2-3-4-5-6-7-8-9-10-13-17-18-14(20-13)16-12(19)11-15/h2-11H2,1H3,(H,16,18,19)
• InChIKey: KKWKDPXDLJKHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03980943
• PubChem SID: 164287645
• PubChem CID: 2437263

CALCULATED PROPERTIES

• Acid pKa: 10.298201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.587738
• LogD (pH = 7.4): 4.5872245
• Log P: 4.587746
• Molar Refractivity: 86.3543 cm^3
• Polarizability: 32.33962 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.403

Product Information

• Purity: 95%