N-tert-butyl-2-[4-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]carbonylpiperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-tert-butyl-2-[4-[2-[(4-cyanophenyl)methylsulfanyl]phenyl]carbonylpiperazin-1-ium-1-yl]ethanamide Openeye Name: N-tert-butyl-2-[4-[2-[(4-cyanophenyl)methylsulfanyl]benzoyl]piperazin-1-ium-1-yl]acetamide CAS Name: N-tert-butyl-2-[4-[[2-[(4-cyanophenyl)methylthio]phenyl]-oxomethyl]-1-piperazin-1-iumyl]acetamide IUPAC Name: N-tert-butyl-2-[4-[2-[(4-cyanophenyl)methylsulfanyl]benzoyl]piperazin-1-ium-1-yl]acetamide Traditional Name: N-tert-butyl-2-[4-[2-[(4-cyanobenzyl)thio]benzoyl]piperazin-1-ium-1-yl]acetamide Formula: C25H31N4O2S+ MolecularWeight: 451.60424

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCN(CC1)C(=O)C2=CC=CC=C2SCC3=CC=C(C=C3)C#N

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCN(CC1)C(=O)C2=CC=CC=C2SCC3=CC=C(C=C3)C#N

InChI

InChI=1S/C25H30N4O2S/c1-25(2,3)27-23(30)17-28-12-14-29(15-13-28)24(31)21-6-4-5-7-22(21)32-18-20-10-8-19(16-26)9-11-20/h4-11H,12-15,17-18H2,1-3H3,(H,27,30)/p+1