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

• ChemBase ID: 380692
• Molecular Formular: C22H25N5O3S
• Molecular Mass: 439.5306
• Monoisotopic Mass: 439.16781069
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(c4nnc(s4)C)ccc3)CCCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C)C
• InChI: InChI=1S/C22H25N5O3S/c1-4-18-23-13(2)19(30-18)22(29)27-11-6-5-10-17(27)20(28)24-16-9-7-8-15(12-16)21-26-25-14(3)31-21/h7-9,12,17H,4-6,10-11H2,1-3H3,(H,24,28)
• InChIKey: YEKULAIUAJANDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.075053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9855831
• LogD (pH = 7.4): 1.9855893
• Log P: 1.9855902
• Molar Refractivity: 130.2985 cm^3
• Polarizability: 44.63764 Å^3
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.58
• LOG S: -6.34
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4