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

• ChemBase ID: 118284
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: c1(sc(nn1)C1CNCCC1)c1occc1
• Canonical SMILES: C1CCC(CN1)c1nnc(s1)c1ccco1
• InChI: InChI=1S/C11H13N3OS/c1-3-8(7-12-5-1)10-13-14-11(16-10)9-4-2-6-15-9/h2,4,6,8,12H,1,3,5,7H2
• InChIKey: VGQHXSKOTOTVRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653393
• PubChem SID: 162098627
• PubChem CID: 45496751

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8822185
• LogD (pH = 7.4): -0.52546597
• Log P: 1.2158588
• Molar Refractivity: 73.6 cm^3
• Polarizability: 24.343756 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+%