2-chloro-N-propyl-N-{[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl}acetamide

• ChemBase ID: 251549
• Molecular Formular: C12H14ClN3O2S
• Molecular Mass: 299.77646
• Monoisotopic Mass: 299.04952538
• SMILES: c1(nnc(o1)CN(C(=O)CCl)CCC)c1sccc1
• Canonical SMILES: CCCN(C(=O)CCl)Cc1nnc(o1)c1cccs1
• InChI: InChI=1S/C12H14ClN3O2S/c1-2-5-16(11(17)7-13)8-10-14-15-12(18-10)9-4-3-6-19-9/h3-4,6H,2,5,7-8H2,1H3
• InChIKey: ZUUNIIXOHMKVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-propyl-N-{[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-propyl-N-{[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl}acetamide
• Synonyms: 2-chloro-N-propyl-N-[(5-thien-2-yl-1,3,4-oxadiazol-2-yl)methyl]acetamide

Database IDs

• MDL Number: MFCD08245254
• PubChem SID: 164307459
• PubChem CID: 9361717

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4147356
• LogD (pH = 7.4): 1.4147356
• Log P: 1.4147356
• Molar Refractivity: 85.1418 cm^3
• Polarizability: 28.576258 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.959

Product Information

• Purity: 95%