2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonylphenyl]sulfanylbenzenecarbonitrile

Systemtic Name: 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonylphenyl]sulfanylbenzenecarbonitrile Openeye Name: 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile CAS Name: 2-[[2-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-oxomethyl]phenyl]thio]benzonitrile IUPAC Name: 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]sulfanylbenzonitrile Traditional Name: 2-[[2-(4-piperonylpiperazine-1-carbonyl)phenyl]thio]benzonitrile Formula: C26H23N3O3S MolecularWeight: 457.54412

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=CC=C4SC5=CC=CC=C5C#N

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=CC=C4SC5=CC=CC=C5C#N

InChI

InChI=1S/C26H23N3O3S/c27-16-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)26(30)29-13-11-28(12-14-29)17-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,17-18H2