4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one

Systemtic Name: 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one Openeye Name: 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one CAS Name: 4-(1H-benzimidazol-2-ylthio)-1-[4-(4-nitrophenyl)-1-piperazinyl]-1-butanone IUPAC Name: 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one Traditional Name: 4-(1H-benzimidazol-2-ylthio)-1-[4-(4-nitrophenyl)piperazino]butan-1-one Formula: C21H23N5O3S MolecularWeight: 425.50402

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)CCCSC3=NC4=CC=CC=C4N3

Isomeric SMILES

C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)CCCSC3=NC4=CC=CC=C4N3

InChI

InChI=1S/C21H23N5O3S/c27-20(6-3-15-30-21-22-18-4-1-2-5-19(18)23-21)25-13-11-24(12-14-25)16-7-9-17(10-8-16)26(28)29/h1-2,4-5,7-10H,3,6,11-15H2,(H,22,23)