tert-butyl 4-[cyano(propylsulfanyl)methyl]-3-oxidanyl-2-piperazin-1-yl-benzoate

Systemtic Name: tert-butyl 4-[cyano(propylsulfanyl)methyl]-3-oxidanyl-2-piperazin-1-yl-benzoate Openeye Name: tert-butyl 4-[cyano(propylsulfanyl)methyl]-3-hydroxy-2-piperazin-1-yl-benzoate CAS Name: 4-[cyano-(propylthio)methyl]-3-hydroxy-2-(1-piperazinyl)benzoic acid tert-butyl ester IUPAC Name: tert-butyl 4-[cyano(propylsulfanyl)methyl]-3-hydroxy-2-piperazin-1-ylbenzoate Traditional Name: 4-[cyano-(propylthio)methyl]-3-hydroxy-2-piperazino-benzoic acid tert-butyl ester Formula: C20H29N3O3S MolecularWeight: 391.52756

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCSC(C#N)C1=C(C(=C(C=C1)C(=O)OC(C)(C)C)N2CCNCC2)O

Isomeric SMILES

CCCSC(C#N)C1=C(C(=C(C=C1)C(=O)OC(C)(C)C)N2CCNCC2)O

InChI

InChI=1S/C20H29N3O3S/c1-5-12-27-16(13-21)14-6-7-15(19(25)26-20(2,3)4)17(18(14)24)23-10-8-22-9-11-23/h6-7,16,22,24H,5,8-12H2,1-4H3