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

• ChemBase ID: 10538
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: n1oc(nc1c1sccc1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1onc(n1)c1cccs1
• InChI: InChI=1S/C11H13N3OS/c1-2-9(16-7-1)10-13-11(15-14-10)8-3-5-12-6-4-8/h1-2,7-8,12H,3-6H2
• InChIKey: XALUYQULRYNAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 244272-35-3
• MDL Number: MFCD03426076
• PubChem SID: 160973845
• PubChem CID: 2761144

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.300828
• LogD (pH = 7.4): -0.285674
• Log P: 2.0128396
• Molar Refractivity: 73.8474 cm^3
• Polarizability: 24.33138 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-71°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false