2-chloro-N-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]acetamide

• ChemBase ID: 269102
• Molecular Formular: C9H8ClN3O2S
• Molecular Mass: 257.69672
• Monoisotopic Mass: 257.00257519
• SMILES: c1(oc(nn1)NC(=O)CCl)c1c(ccs1)C
• Canonical SMILES: ClCC(=O)Nc1nnc(o1)c1sccc1C
• InChI: InChI=1S/C9H8ClN3O2S/c1-5-2-3-16-7(5)8-12-13-9(15-8)11-6(14)4-10/h2-3H,4H2,1H3,(H,11,13,14)
• InChIKey: QDGYQFNQSAAFPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817491
• PubChem SID: 164325012
• PubChem CID: 50987694

CALCULATED PROPERTIES

• Acid pKa: 9.603907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7292969
• LogD (pH = 7.4): 1.7267575
• Log P: 1.7293293
• Molar Refractivity: 73.1058 cm^3
• Polarizability: 23.030653 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.692

Product Information

• Purity: 95%