N-phenyl-5-(piperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide

• ChemBase ID: 58550
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: s1c(nnc1C(=O)Nc1ccccc1)C1CNCCC1
• Canonical SMILES: O=C(c1nnc(s1)C1CCCNC1)Nc1ccccc1
• InChI: InChI=1S/C14H16N4OS/c19-12(16-11-6-2-1-3-7-11)14-18-17-13(20-14)10-5-4-8-15-9-10/h1-3,6-7,10,15H,4-5,8-9H2,(H,16,19)
• InChIKey: XTMSUIFOLXKGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-5-(piperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
• IUPAC Traditional name: N-phenyl-5-(piperidin-3-yl)-1,3,4-thiadiazole-2-carboxamide
• Synonyms: N-Phenyl-5-piperidin-3-yl-1,3,4-thiadiazole-2-carboxamide

Database IDs

• MDL Number: MFCD15146512
• PubChem SID: 162063313
• PubChem CID: 46318366

CALCULATED PROPERTIES

• Acid pKa: 9.810428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4575344
• LogD (pH = 7.4): -0.020713354
• Log P: 1.2143474
• Molar Refractivity: 81.1182 cm^3
• Polarizability: 29.818981 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false