4-[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]piperidine

• ChemBase ID: 118276
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: c1(oc(nn1)C1CCNCC1)c1sccc1
• Canonical SMILES: N1CCC(CC1)c1nnc(o1)c1cccs1
• InChI: InChI=1S/C11H13N3OS/c1-2-9(16-7-1)11-14-13-10(15-11)8-3-5-12-6-4-8/h1-2,7-8,12H,3-6H2
• InChIKey: MAMOXRRYRPRWGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]piperidine
• IUPAC Traditional name: 4-[5-(thiophen-2-yl)-1,3,4-oxadiazol-2-yl]piperidine
• Synonyms: 4-[5-(2-thienyl)-1,3,4-oxadiazol-2-yl]piperidine

Database IDs

• MDL Number: MFCD09750324
• PubChem SID: 162091182
• PubChem CID: 22308669

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2192552
• LogD (pH = 7.4): -1.3275704
• Log P: 0.98324645
• Molar Refractivity: 73.8474 cm^3
• Polarizability: 24.333782 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.706

Product Information

• Purity: 95+%