5-benzyl-5-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase ID: 428911
• Molecular Formular: C22H23N5O3S
• Molecular Mass: 437.51472
• Monoisotopic Mass: 437.15216062
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)Cc2nc3n(c2)ccs3)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C22H23N5O3S/c28-18(12-17-14-27-10-11-31-21(27)23-17)26-8-6-16(7-9-26)22(19(29)24-20(30)25-22)13-15-4-2-1-3-5-15/h1-5,10-11,14,16H,6-9,12-13H2,(H2,24,25,29,30)
• InChIKey: YBHYBXYFACOJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-5-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-benzyl-5-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)piperidin-4-yl]imidazolidine-2,4-dione
• Synonyms: 5-benzyl-5-[1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-piperidinyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.165864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5917659
• LogD (pH = 7.4): 1.6044157
• Log P: 1.6053244
• Molar Refractivity: 126.4683 cm^3
• Polarizability: 44.051414 Å^3
• Polar Surface Area: 95.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.98
• LOG S: -4.6
• Polar Surface Area: 95.81 Å^2
• Rotatable Bonds: 5