2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone

Systemtic Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone Openeye Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(m-tolylmethyl)piperazin-4-ium-1-yl]ethanone CAS Name: 2-(1,3-benzoxazol-2-ylthio)-1-[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]ethanone IUPAC Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone Traditional Name: 2-(1,3-benzoxazol-2-ylthio)-1-[4-(3-methylbenzyl)piperazin-4-ium-1-yl]ethanone Formula: C21H24N3O2S+ MolecularWeight: 382.49916

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=O)CSC3=NC4=CC=CC=C4O3

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=O)CSC3=NC4=CC=CC=C4O3

InChI

InChI=1S/C21H23N3O2S/c1-16-5-4-6-17(13-16)14-23-9-11-24(12-10-23)20(25)15-27-21-22-18-7-2-3-8-19(18)26-21/h2-8,13H,9-12,14-15H2,1H3/p+1