4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide

Systemtic Name: 4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide Openeye Name: 4-[2-(3-nitro-4-sulfanyl-phenyl)prop-2-enoyl]-N-(3-pyridylmethyl)piperazine-2-carboxamide CAS Name: 4-[2-(4-mercapto-3-nitrophenyl)-1-oxoprop-2-enyl]-N-(3-pyridinylmethyl)-2-piperazinecarboxamide IUPAC Name: 4-[2-(3-nitro-4-sulfanylphenyl)prop-2-enoyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide Traditional Name: 4-[2-(4-mercapto-3-nitro-phenyl)acryloyl]-N-(3-pyridylmethyl)piperazine-2-carboxamide Formula: C20H21N5O4S MolecularWeight: 427.47684

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Descriptors Computed from Structure

Canonical SMILES:

C=C(C1=CC(=C(C=C1)S)[N+](=O)[O-])C(=O)N2CCNC(C2)C(=O)NCC3=CN=CC=C3

Isomeric SMILES

C=C(C1=CC(=C(C=C1)S)[N+](=O)[O-])C(=O)N2CCNC(C2)C(=O)NCC3=CN=CC=C3

InChI

InChI=1S/C20H21N5O4S/c1-13(15-4-5-18(30)17(9-15)25(28)29)20(27)24-8-7-22-16(12-24)19(26)23-11-14-3-2-6-21-10-14/h2-6,9-10,16,22,30H,1,7-8,11-12H2,(H,23,26)