2-[4-(dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-N-ethylacetamide

• ChemBase ID: 711957
• Molecular Formular: C14H22N4O2S
• Molecular Mass: 310.41508
• Monoisotopic Mass: 310.14634696
• SMILES: c1(C(=O)N2CCN(CC(=O)NCC)CC2)c(nc(s1)C)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C14H22N4O2S/c1-4-15-12(19)9-17-5-7-18(8-6-17)14(20)13-10(2)16-11(3)21-13/h4-9H2,1-3H3,(H,15,19)
• InChIKey: PVGNAGJNEPUTOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-N-ethylacetamide
• IUPAC Traditional name: 2-[4-(dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-N-ethylacetamide
• Synonyms: 2-{4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-1-piperazinyl}-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.802857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71182376
• LogD (pH = 7.4): -0.5863099
• Log P: -0.58445036
• Molar Refractivity: 82.5567 cm^3
• Polarizability: 31.277454 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.05
• LOG S: -2.73
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4