1-[4-[[4-(4-methylsulfanylphenyl)carbonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-yl]ethanone

Systemtic Name: 1-[4-[[4-(4-methylsulfanylphenyl)carbonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-yl]ethanone Openeye Name: 1-[4-[[4-(4-methylsulfanylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-yl]ethanone CAS Name: 1-[4-[[4-[[4-(methylthio)phenyl]-oxomethyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-1-piperazin-4-iumyl]ethanone IUPAC Name: 1-[4-[[4-(4-methylsulfanylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-yl]ethanone Traditional Name: 1-[4-[[4-[4-(methylthio)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-4-ium-1-yl]ethanone Formula: C24H30N3O3S+ MolecularWeight: 440.5783

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCCN(C3)C(=O)C4=CC=C(C=C4)SC

Isomeric SMILES

CC(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCCN(C3)C(=O)C4=CC=C(C=C4)SC

InChI

InChI=1S/C24H29N3O3S/c1-18(28)26-11-9-25(10-12-26)16-19-3-8-23-21(15-19)17-27(13-14-30-23)24(29)20-4-6-22(31-2)7-5-20/h3-8,15H,9-14,16-17H2,1-2H3/p+1