3-[[[[2-oxidanyl-1-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)azepan-3-yl]amino]-sulfanyl-methyl]amino]benzenecarbonitrile

Systemtic Name: 3-[[[[2-oxidanyl-1-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)azepan-3-yl]amino]-sulfanyl-methyl]amino]benzenecarbonitrile Openeye Name: 3-[[[[2-hydroxy-1-(2-oxo-2-pyrrolidin-1-yl-ethyl)azepan-3-yl]amino]-sulfanyl-methyl]amino]benzonitrile CAS Name: 3-[[[[2-hydroxy-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-azepanyl]amino]-mercaptomethyl]amino]benzonitrile IUPAC Name: 3-[[[[2-hydroxy-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]-sulfanylmethyl]amino]benzonitrile Traditional Name: 3-[[[[2-hydroxy-1-(2-keto-2-pyrrolidino-ethyl)azepan-3-yl]amino]-mercapto-methyl]amino]benzonitrile Formula: C20H29N5O2S MolecularWeight: 403.54156

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C(C(C1)NC(NC2=CC=CC(=C2)C#N)S)O)CC(=O)N3CCCC3

Isomeric SMILES

C1CCN(C(C(C1)NC(NC2=CC=CC(=C2)C#N)S)O)CC(=O)N3CCCC3

InChI

InChI=1S/C20H29N5O2S/c21-13-15-6-5-7-16(12-15)22-20(28)23-17-8-1-2-11-25(19(17)27)14-18(26)24-9-3-4-10-24/h5-7,12,17,19-20,22-23,27-28H,1-4,8-11,14H2