1-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanyl-ethanone

Systemtic Name: 1-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanyl-ethanone Openeye Name: 1-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-piperidyl]-2-pyrimidin-2-ylsulfanyl-ethanone CAS Name: 1-[(3S)-3-[4-(2-methoxyphenyl)-1-piperazin-1-iumyl]-1-piperidinyl]-2-(2-pyrimidinylthio)ethanone IUPAC Name: 1-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]piperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone Traditional Name: 1-[(3S)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]piperidino]-2-(2-pyrimidylthio)ethanone Formula: C22H30N5O2S+ MolecularWeight: 428.5709

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1N2CC[NH+](CC2)C3CCCN(C3)C(=O)CSC4=NC=CC=N4

Isomeric SMILES

COC1=CC=CC=C1N2CC[NH+](CC2)[C@H]3CCCN(C3)C(=O)CSC4=NC=CC=N4

InChI

InChI=1S/C22H29N5O2S/c1-29-20-8-3-2-7-19(20)26-14-12-25(13-15-26)18-6-4-11-27(16-18)21(28)17-30-22-23-9-5-10-24-22/h2-3,5,7-10,18H,4,6,11-17H2,1H3/p+1/t18-/m0/s1