3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 389805
• Molecular Formular: C20H24N6O2S
• Molecular Mass: 412.50856
• Monoisotopic Mass: 412.16814504
• SMILES: n1c(NC(=O)N2CC(c3nc(no3)CC(C)C)CCC2)snc1c1ccccc1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)C(=O)Nc1snc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H24N6O2S/c1-13(2)11-16-21-18(28-24-16)15-9-6-10-26(12-15)20(27)23-19-22-17(25-29-19)14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,22,23,25,27)
• InChIKey: DIDJQYIJCVTWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• Synonyms: 3-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.218969
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0409617
• LogD (pH = 7.4): 5.040335
• Log P: 5.040971
• Molar Refractivity: 124.3971 cm^3
• Polarizability: 42.216686 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.55
• LOG S: -5.24
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5