Quantitative Structure-Activity Relationship (QSAR) on New Benzothiazoles Derived Substituted Piperazine Derivatives

Several derivatives of N-(2-(4-(benzothiazol-2-yl)piperazin-1-y1)-2-oxoethyl)benzamides 2a-I and three analogues of thioureas 3a-c have been theoretically investigated by applying semiempirical molecular orbital theory and density functional theory (B3LYP/6-31G**) to obtain approximate minimum energy structures, as well as the DZVP basis set. A quantitative structure activity relationship (QSAR) of the same series has been studied. The amide substituents are: R = 4-Ph, 4-Cl-2-nitro-Ph, ClCH2, 2-OEt, benzo[1,3]dioxole; 2-thiophene; 2-furane, 2-pyrrolidine, N-piperidine, N-methyl-piperazine, and -(1-benzyl-2-ethyl-4-nitro-1H-imidazol-5-ylthio) group.