3-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase ID: 518385
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(c2nccs2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C13H16N4O3S/c18-10-7-15-13(20)17(10)8-11(19)16-5-2-1-3-9(16)12-14-4-6-21-12/h4,6,9H,1-3,5,7-8H2,(H,15,20)
• InChIKey: VZTADOYKWGGLBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-oxo-2-[2-(1,3-thiazol-2-yl)-1-piperidinyl]ethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5895621
• LogD (pH = 7.4): -0.5894235
• Log P: -0.58939683
• Molar Refractivity: 74.6783 cm^3
• Polarizability: 28.855583 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.01
• LOG S: -2.75
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3