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

• ChemBase ID: 446867
• Molecular Formular: C20H20N6O2S
• Molecular Mass: 408.4768
• Monoisotopic Mass: 408.13684491
• SMILES: N1(C(=O)c2nccnc2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1cnccn1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H20N6O2S/c1-13-24-25-19(29-13)14-5-4-6-15(11-14)23-18(27)17-7-2-3-10-26(17)20(28)16-12-21-8-9-22-16/h4-6,8-9,11-12,17H,2-3,7,10H2,1H3,(H,23,27)
• InChIKey: CLZNRVQTDWIULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.075071
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1192257
• LogD (pH = 7.4): 1.1192315
• Log P: 1.1192324
• Molar Refractivity: 121.3667 cm^3
• Polarizability: 41.479286 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: 0.92
• LOG S: -5.05
• Polar Surface Area: 100.97 Å^2
• Rotatable Bonds: 4