1-(3-ethyl-1,2-oxazole-5-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide

• ChemBase ID: 487631
• Molecular Formular: C21H23N5O3S
• Molecular Mass: 425.50402
• Monoisotopic Mass: 425.15216062
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(c4nnc(s4)C)ccc3)CCCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H23N5O3S/c1-3-15-12-18(29-25-15)21(28)26-10-5-4-9-17(26)19(27)22-16-8-6-7-14(11-16)20-24-23-13(2)30-20/h6-8,11-12,17H,3-5,9-10H2,1-2H3,(H,22,27)
• InChIKey: YAYOBKUZONFFJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-[(3-ethyl-5-isoxazolyl)carbonyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.2851784
• Log P: 2.2851794
• Molar Refractivity: 126.5904 cm^3
• Polarizability: 42.879883 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.075052
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2851722

供应商提供(Chembridge)

• Log P: 2.5
• LOG S: -6.04
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1