4-[[4-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]phenyl]carbonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[2-[(5-methylisoxazol-3-yl)methylsulfanyl]benzoyl]piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[[2-[(5-methyl-3-isoxazolyl)methylthio]phenyl]-oxomethyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoyl]piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[2-[(5-methylisoxazol-3-yl)methylthio]benzoyl]piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C24H25N4O2S+ MolecularWeight: 433.5459

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NO1)CSC2=CC=CC=C2C(=O)N3CC[NH+](CC3)CC4=CC=C(C=C4)C#N

Isomeric SMILES

CC1=CC(=NO1)CSC2=CC=CC=C2C(=O)N3CC[NH+](CC3)CC4=CC=C(C=C4)C#N

InChI

InChI=1S/C24H24N4O2S/c1-18-14-21(26-30-18)17-31-23-5-3-2-4-22(23)24(29)28-12-10-27(11-13-28)16-20-8-6-19(15-25)7-9-20/h2-9,14H,10-13,16-17H2,1H3/p+1