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

• ChemBase ID: 242077
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: n1c(noc1CNC1CCCC1)c1cscc1
• Canonical SMILES: C1CCC(C1)NCc1onc(n1)c1cscc1
• InChI: InChI=1S/C12H15N3OS/c1-2-4-10(3-1)13-7-11-14-12(15-16-11)9-5-6-17-8-9/h5-6,8,10,13H,1-4,7H2
• InChIKey: NBNKZAQLOQWOOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12651173
• PubChem SID: 164297987
• PubChem CID: 60687038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5967041
• LogD (pH = 7.4): 2.3159723
• Log P: 2.8531501
• Molar Refractivity: 78.1792 cm^3
• Polarizability: 26.237713 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.119

Product Information

• Purity: 95%