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

• ChemBase ID: 361362
• Molecular Formular: C15H22N6O2S
• Molecular Mass: 350.43918
• Monoisotopic Mass: 350.15249497
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)C1CN(CC(=O)N)CCC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C15H22N6O2S/c1-10-19-21-8-12(18-15(21)24-10)4-5-17-14(23)11-3-2-6-20(7-11)9-13(16)22/h8,11H,2-7,9H2,1H3,(H2,16,22)(H,17,23)
• InChIKey: MBPDYMUXIOJQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.049885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6177166
• LogD (pH = 7.4): -0.93646365
• Log P: -0.5175644
• Molar Refractivity: 111.6233 cm^3
• Polarizability: 34.583168 Å^3
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.22
• LOG S: -3.25
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 6