tert-butyl 2-[methyl(pyridin-4-yl)carbamoyl]-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanyl-phenyl]prop-2-enoyl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 2-[methyl(pyridin-4-yl)carbamoyl]-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanyl-phenyl]prop-2-enoyl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[(E)-3-[4-(2-isopropylphenyl)sulfanyl-3-nitro-phenyl]prop-2-enoyl]-2-[methyl(4-pyridyl)carbamoyl]piperazine-1-carboxylate CAS Name: 2-[[methyl(pyridin-4-yl)amino]-oxomethyl]-4-[(E)-3-[3-nitro-4-[(2-propan-2-ylphenyl)thio]phenyl]-1-oxoprop-2-enyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 2-[methyl(pyridin-4-yl)carbamoyl]-4-[(E)-3-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate Traditional Name: 2-[methyl(4-pyridyl)carbamoyl]-4-[(E)-3-[3-nitro-4-(o-cumenylthio)phenyl]acryloyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C34H39N5O6S MolecularWeight: 645.76836

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=CC=C1SC2=C(C=C(C=C2)C=CC(=O)N3CCN(C(C3)C(=O)N(C)C4=CC=NC=C4)C(=O)OC(C)(C)C)[N+](=O)[O-]

Isomeric SMILES

CC(C)C1=CC=CC=C1SC2=C(C=C(C=C2)/C=C/C(=O)N3CCN(C(C3)C(=O)N(C)C4=CC=NC=C4)C(=O)OC(C)(C)C)[N+](=O)[O-]

InChI

InChI=1S/C34H39N5O6S/c1-23(2)26-9-7-8-10-29(26)46-30-13-11-24(21-27(30)39(43)44)12-14-31(40)37-19-20-38(33(42)45-34(3,4)5)28(22-37)32(41)36(6)25-15-17-35-18-16-25/h7-18,21,23,28H,19-20,22H2,1-6H3/b14-12+