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

• ChemBase ID: 118285
• Molecular Formular: C11H13N3S2
• Molecular Mass: 251.37102
• Monoisotopic Mass: 251.05508943
• SMILES: c1(sc(nn1)C1CNCCC1)c1sccc1
• Canonical SMILES: C1CCC(CN1)c1nnc(s1)c1cccs1
• InChI: InChI=1S/C11H13N3S2/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: XSMUCURBBUOSLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653394
• PubChem SID: 162091159
• PubChem CID: 45496752

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1781119
• LogD (pH = 7.4): 0.1465931
• Log P: 1.9327602
• Molar Refractivity: 78.099 cm^3
• Polarizability: 26.128508 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.521

Product Information

• Purity: 95+%