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

Systemtic Name: 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone Openeye Name: 1-[(3S)-3-(1,3-benzothiazol-2-yl)-1-piperidyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone CAS Name: 1-[(3S)-3-(1,3-benzothiazol-2-yl)-1-piperidinyl]-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone Traditional Name: 1-[(3S)-3-(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:

C1CC(CN(C1)C(=O)C[NH+]2CCN(CC2)C3=NC=CC=N3)C4=NC5=CC=CC=C5S4

Isomeric SMILES

C1C[C@@H](CN(C1)C(=O)C[NH+]2CCN(CC2)C3=NC=CC=N3)C4=NC5=CC=CC=C5S4

InChI

InChI=1S/C22H26N6OS/c29-20(16-26-11-13-27(14-12-26)22-23-8-4-9-24-22)28-10-3-5-17(15-28)21-25-18-6-1-2-7-19(18)30-21/h1-2,4,6-9,17H,3,5,10-16H2/p+1/t17-/m0/s1