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

• ChemBase ID: 655491
• Molecular Formular: C19H22N6O2S
• Molecular Mass: 398.48198
• Monoisotopic Mass: 398.15249497
• SMILES: n1c(NC(=O)N2CC(c3nc(no3)C(C)C)CCC2)snc1c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N6O2S/c1-12(2)15-20-17(27-23-15)14-9-6-10-25(11-14)19(26)22-18-21-16(24-28-18)13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3,(H,21,22,24,26)
• InChIKey: OWIODKGHVREQKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• Synonyms: 3-(3-isopropyl-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): 4.849453
• LogD (pH = 7.4): 4.8488264
• Log P: 4.849462
• Molar Refractivity: 119.822 cm^3
• Polarizability: 40.383057 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.02
• LOG S: -4.68
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 4