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

• ChemBase ID: 786474
• Molecular Formular: C21H22N6O2S
• Molecular Mass: 422.50338
• Monoisotopic Mass: 422.15249497
• SMILES: N1(C(=O)c2ncc(nc2)C)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H22N6O2S/c1-13-11-23-17(12-22-13)21(29)27-9-4-3-8-18(27)19(28)24-16-7-5-6-15(10-16)20-26-25-14(2)30-20/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,24,28)
• InChIKey: QQECNFOIYTVFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.075071
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2505946
• LogD (pH = 7.4): 1.2506016
• Log P: 1.2506026
• Molar Refractivity: 125.9582 cm^3
• Polarizability: 43.239677 Å^3
• Polar Surface Area: 100.97 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: 1.42
• LOG S: -5.83
• Polar Surface Area: 100.97 Å^2
• Rotatable Bonds: 4