5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 345216
• Molecular Formular: C19H26N4O3S2
• Molecular Mass: 422.56474
• Monoisotopic Mass: 422.14463271
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2nc(sc2)SC)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)c1csc(n1)SC
• InChI: InChI=1S/C19H26N4O3S2/c1-5-19(16(25)23(10-12(2)3)17(26)21-19)13-6-8-22(9-7-13)15(24)14-11-28-18(20-14)27-4/h11,13H,2,5-10H2,1,3-4H3,(H,21,26)
• InChIKey: DAPPNEJSKQZYKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 5-ethyl-3-(2-methyl-2-propen-1-yl)-5-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4-piperidinyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -5.38
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.8408954
• LogD (pH = 7.4): 2.8407533
• Log P: 2.840897
• Molar Refractivity: 110.6495 cm^3
• Polarizability: 42.448456 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.874885
• H Acceptors: 4