[3-[2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethanoylamino]-2,4-di(propan-2-yl)phenyl] methanesulfonate

Systemtic Name: [3-[2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]ethanoylamino]-2,4-di(propan-2-yl)phenyl] methanesulfonate Openeye Name: [3-[[2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]acetyl]amino]-2,4-diisopropyl-phenyl] methanesulfonate CAS Name: methanesulfonic acid [3-[[2-[4-[2-(1,3-benzoxazol-2-ylthio)ethyl]-1-piperazinyl]-1-oxoethyl]amino]-2,4-di(propan-2-yl)phenyl] ester IUPAC Name: [3-[[2-[4-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]piperazin-1-yl]acetyl]amino]-2,4-di(propan-2-yl)phenyl] methanesulfonate Traditional Name: methanesulfonic acid [3-[[2-[4-[2-(1,3-benzoxazol-2-ylthio)ethyl]piperazino]acetyl]amino]-2,4-diisopropyl-phenyl] ester Formula: C28H38N4O5S2 MolecularWeight: 574.75512

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=C(C(=C(C=C1)OS(=O)(=O)C)C(C)C)NC(=O)CN2CCN(CC2)CCSC3=NC4=CC=CC=C4O3

Isomeric SMILES

CC(C)C1=C(C(=C(C=C1)OS(=O)(=O)C)C(C)C)NC(=O)CN2CCN(CC2)CCSC3=NC4=CC=CC=C4O3

InChI

InChI=1S/C28H38N4O5S2/c1-19(2)21-10-11-24(37-39(5,34)35)26(20(3)4)27(21)30-25(33)18-32-14-12-31(13-15-32)16-17-38-28-29-22-8-6-7-9-23(22)36-28/h6-11,19-20H,12-18H2,1-5H3,(H,30,33)