1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one

Systemtic Name: 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one Openeye Name: 1-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]-3-[3-(3-thienyl)-1,2,4-oxadiazol-5-yl]propan-1-one CAS Name: 1-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-3-[3-(3-thiophenyl)-1,2,4-oxadiazol-5-yl]-1-propanone IUPAC Name: 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one Traditional Name: 1-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]-3-[3-(3-thienyl)-1,2,4-oxadiazol-5-yl]propan-1-one Formula: C21H25N4O2S+ MolecularWeight: 397.5138

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)CCC3=NC(=NO3)C4=CSC=C4

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)CCC3=NC(=NO3)C4=CSC=C4

InChI

InChI=1S/C21H24N4O2S/c1-16-4-2-3-5-17(16)14-24-9-11-25(12-10-24)20(26)7-6-19-22-21(23-27-19)18-8-13-28-15-18/h2-5,8,13,15H,6-7,9-12,14H2,1H3/p+1