The present work aims to design, synthesize some novel N containing heterocyclic derivatives and to perform in vitro evaluation of their anticancer and antimicrobial activity. In silico modelling of N-heterocyclic derivatives was carried out using various Softwares such as, ACD Labs Chemsketch, Molinspiration, PASS(Prediction of activity spectra for substances) and Schrodinger Glide XP (Grid based ligand docking with energetics). Nine derivatives compound (BT-A1, A2, A3; BT-B1, B2, B3; BT-C1, C2, C3) were designed. The designed molecules with required physicochemical properties, drug likeness and obeying Lipinski’s rule of three were selected for the synthesis. The synthesized compounds were subjected to TLC, melting point determination, FTIR and mass spectral studies. All the synthesized compounds showed characteristic peak in FTIR and Mass spectroscopic studies. As per the PASS score and GLIDE score the compounds were selected for biological studies like anticancer and antimicrobial activity. These results were useful for further investigation in the future. All the selected derivatives showed better activity, when compared with standard drugs.