1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone

Systemtic Name: 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone Openeye Name: 1-[4-(1,3-benzothiazol-2-yl)-1-piperidyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone CAS Name: 1-[4-(1,3-benzothiazol-2-yl)-1-piperidinyl]-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone Traditional Name: 1-[4-(1,3-benzothiazol-2-yl)piperidino]-2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]ethanone Formula: C22H27N6OS+ MolecularWeight: 423.55438

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C2=NC3=CC=CC=C3S2)C(=O)C[NH+]4CCN(CC4)C5=NC=CC=N5

Isomeric SMILES

C1CN(CCC1C2=NC3=CC=CC=C3S2)C(=O)C[NH+]4CCN(CC4)C5=NC=CC=N5

InChI

InChI=1S/C22H26N6OS/c29-20(16-26-12-14-28(15-13-26)22-23-8-3-9-24-22)27-10-6-17(7-11-27)21-25-18-4-1-2-5-19(18)30-21/h1-5,8-9,17H,6-7,10-16H2/p+1