1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 572503
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)Cn2c(ncc2)CC)CC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H21N5OS/c1-2-16-19-7-8-23(16)13-17(24)21-9-11-22(12-10-21)18-20-14-5-3-4-6-15(14)25-18/h3-8H,2,9-13H2,1H3
• InChIKey: DEXYEBHQCRQVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
• Synonyms: 2-{4-[(2-ethyl-1H-imidazol-1-yl)acetyl]-1-piperazinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6002619
• LogD (pH = 7.4): 2.4078963
• Log P: 2.583161
• Molar Refractivity: 97.7699 cm^3
• Polarizability: 38.29086 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.58
• LOG S: -3.14
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4