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

• ChemBase ID: 118281
• Molecular Formular: C11H13N3S2
• Molecular Mass: 251.37102
• Monoisotopic Mass: 251.05508943
• SMILES: c1(sc(nn1)C1CCNCC1)c1sccc1
• Canonical SMILES: N1CCC(CC1)c1nnc(s1)c1cccs1
• InChI: InChI=1S/C11H13N3S2/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: GKPSBMOYYQRFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653390
• PubChem SID: 162103147
• PubChem CID: 33680286

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4291111
• LogD (pH = 7.4): -0.570296
• Log P: 1.7768528
• Molar Refractivity: 78.253 cm^3
• Polarizability: 26.128193 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+%