1-(azepan-1-yl)-2-[4-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]carbonyl]piperazin-1-ium-1-yl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[4-[[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]carbonyl]piperazin-1-ium-1-yl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[4-[5-(5-methyl-2-thienyl)-1H-pyrazole-3-carbonyl]piperazin-1-ium-1-yl]ethanone CAS Name: 1-(1-azepanyl)-2-[4-[[5-(5-methyl-2-thiophenyl)-1H-pyrazol-3-yl]-oxomethyl]-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[4-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-ium-1-yl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[4-[5-(5-methyl-2-thienyl)-1H-pyrazole-3-carbonyl]piperazin-1-ium-1-yl]ethanone Formula: C21H30N5O2S+ MolecularWeight: 416.5602

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(S1)C2=CC(=NN2)C(=O)N3CC[NH+](CC3)CC(=O)N4CCCCCC4

Isomeric SMILES

CC1=CC=C(S1)C2=CC(=NN2)C(=O)N3CC[NH+](CC3)CC(=O)N4CCCCCC4

InChI

InChI=1S/C21H29N5O2S/c1-16-6-7-19(29-16)17-14-18(23-22-17)21(28)26-12-10-24(11-13-26)15-20(27)25-8-4-2-3-5-9-25/h6-7,14H,2-5,8-13,15H2,1H3,(H,22,23)/p+1