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

• ChemBase ID: 430667
• Molecular Formular: C22H25N5O3S
• Molecular Mass: 439.5306
• Monoisotopic Mass: 439.16781069
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(c4nnc(s4)C)ccc3)CCCC2)cc(no1)C(C)C
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1onc(c1)C(C)C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H25N5O3S/c1-13(2)17-12-19(30-26-17)22(29)27-10-5-4-9-18(27)20(28)23-16-8-6-7-15(11-16)21-25-24-14(3)31-21/h6-8,11-13,18H,4-5,9-10H2,1-3H3,(H,23,28)
• InChIKey: WIYIQHGOCCORHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.075052
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8281586
• LogD (pH = 7.4): 2.8281648
• Log P: 2.8281658
• Molar Refractivity: 131.1649 cm^3
• Polarizability: 44.71231 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: 2.9
• LOG S: -6.49
• Polar Surface Area: 101.22 Å^2
• Rotatable Bonds: 4