N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

• ChemBase ID: 115826
• Molecular Formular: C9H14N4OS
• Molecular Mass: 226.29866
• Monoisotopic Mass: 226.08883209
• SMILES: c1(sc(nn1)C)NC(=O)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)Nc1nnc(s1)C
• InChI: InChI=1S/C9H14N4OS/c1-6-12-13-9(15-6)11-8(14)7-2-4-10-5-3-7/h7,10H,2-5H2,1H3,(H,11,13,14)
• InChIKey: DXYMABVFPKRIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
• Synonyms: N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD16652961
• PubChem SID: 162101152
• PubChem CID: 49657847

CALCULATED PROPERTIES

• Acid pKa: 10.6153145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.328766
• LogD (pH = 7.4): -2.7385464
• Log P: -0.61799973
• Molar Refractivity: 60.5978 cm^3
• Polarizability: 22.129698 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.3

Product Information

• Purity: 95+%
• Salt Data: HCl