N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

• ChemBase ID: 260439
• Molecular Formular: C8H12N4OS
• Molecular Mass: 212.27208
• Monoisotopic Mass: 212.07318202
• SMILES: c1(NC(=O)C2CNCCC2)scnn1
• Canonical SMILES: O=C(C1CCCNC1)Nc1nncs1
• InChI: InChI=1S/C8H12N4OS/c13-7(6-2-1-3-9-4-6)11-8-12-10-5-14-8/h5-6,9H,1-4H2,(H,11,12,13)
• InChIKey: VYPICWGFOANVPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
• Synonyms: N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide

Database IDs

• MDL Number: MFCD11128708
• PubChem SID: 164316349
• PubChem CID: 43185855

CALCULATED PROPERTIES

• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.3898735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.255819
• LogD (pH = 7.4): -2.235036
• Log P: -0.3825794
• Molar Refractivity: 56.0031 cm^3
• Polarizability: 20.38212 Å^3

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): -0.104

Product Information

• Purity: 95%