4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidine

• ChemBase ID: 118280
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: c1(sc(nn1)C1CCNCC1)c1occc1
• Canonical SMILES: N1CCC(CC1)c1nnc(s1)c1ccco1
• InChI: InChI=1S/C11H13N3OS/c1-2-9(15-7-1)11-14-13-10(16-11)8-3-5-12-6-4-8/h1-2,7-8,12H,3-6H2
• InChIKey: FCFKATHRSRJSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidine
• IUPAC Traditional name: 4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidine
• Synonyms: 4-[5-(2-furyl)-1,3,4-thiadiazol-2-yl]piperidine

Database IDs

• MDL Number: MFCD16653389
• PubChem SID: 162098513
• PubChem CID: 33680281

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1453106
• LogD (pH = 7.4): -1.2796079
• Log P: 1.0599514
• Molar Refractivity: 73.754 cm^3
• Polarizability: 24.343464 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+%