1-(carbamoylmethyl)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)piperidine-4-carboxamide

• ChemBase ID: 569992
• Molecular Formular: C15H24N4O2S2
• Molecular Mass: 356.50666
• Monoisotopic Mass: 356.13406803
• SMILES: n1c(scc1CCNC(=O)C1CCN(CC(=O)N)CC1)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C15H24N4O2S2/c1-22-10-14-18-12(9-23-14)2-5-17-15(21)11-3-6-19(7-4-11)8-13(16)20/h9,11H,2-8,10H2,1H3,(H2,16,20)(H,17,21)
• InChIKey: OFYFBANUGPMVGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.216447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0465612
• LogD (pH = 7.4): -0.48204163
• Log P: -0.21055585
• Molar Refractivity: 93.9148 cm^3
• Polarizability: 36.524975 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.06
• LOG S: -3.06
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 8