N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase ID: 650542
• Molecular Formular: C21H20N4OS
• Molecular Mass: 376.4747
• Monoisotopic Mass: 376.13578228
• SMILES: c1(sc(nn1)Cc1ccccc1)NC(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(=CC1)c1ccccc1)Nc1nnc(s1)Cc1ccccc1
• InChI: InChI=1S/C21H20N4OS/c26-21(25-13-11-18(12-14-25)17-9-5-2-6-10-17)22-20-24-23-19(27-20)15-16-7-3-1-4-8-16/h1-11H,12-15H2,(H,22,24,26)
• InChIKey: MJUBJDCJPNGUJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC Traditional name: N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
• Synonyms: N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-phenyl-3,6-dihydropyridine-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.27628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9017065
• LogD (pH = 7.4): 3.9011657
• Log P: 3.9017138
• Molar Refractivity: 110.8398 cm^3
• Polarizability: 40.68349 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.81
• LOG S: -5.2
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4