N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 395941
• Molecular Formular: C19H22N6O2S
• Molecular Mass: 398.48198
• Monoisotopic Mass: 398.15249497
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)C1CN(C(=O)CC1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C19H22N6O2S/c1-13-23-25-12-16(22-19(25)28-13)10-21-18(27)14-5-6-17(26)24(11-14)9-7-15-4-2-3-8-20-15/h2-4,8,12,14H,5-7,9-11H2,1H3,(H,21,27)
• InChIKey: BYFNHIGVYUWPGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.495432
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40209538
• LogD (pH = 7.4): 0.4471611
• Log P: 0.4477673
• Molar Refractivity: 125.2755 cm^3
• Polarizability: 39.881123 Å^3
• Polar Surface Area: 92.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.39
• LOG S: -3.68
• Polar Surface Area: 92.49 Å^2
• Rotatable Bonds: 6