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

• ChemBase ID: 58544
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1)C)C1CNCCC1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)c1nnc(s1)C1CCCNC1
• InChI: InChI=1S/C15H18N4OS/c1-10-4-6-12(7-5-10)17-13(20)15-19-18-14(21-15)11-3-2-8-16-9-11/h4-7,11,16H,2-3,8-9H2,1H3,(H,17,20)
• InChIKey: CYJYJVJNVVPBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146505
• PubChem SID: 162063307
• PubChem CID: 46318359

CALCULATED PROPERTIES

• Acid pKa: 9.950562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94450533
• LogD (pH = 7.4): 0.49230713
• Log P: 1.7497598
• Molar Refractivity: 86.1594 cm^3
• Polarizability: 31.579275 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