ethyl 4-(6-cyano-3-phenyl-7-phenylazanyl-1,4-thiazepin-5-yl)piperazine-1-carboxylate

Systemtic Name: ethyl 4-(6-cyano-3-phenyl-7-phenylazanyl-1,4-thiazepin-5-yl)piperazine-1-carboxylate Openeye Name: ethyl 4-(7-anilino-6-cyano-3-phenyl-1,4-thiazepin-5-yl)piperazine-1-carboxylate CAS Name: 4-(7-anilino-6-cyano-3-phenyl-1,4-thiazepin-5-yl)-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(7-anilino-6-cyano-3-phenyl-1,4-thiazepin-5-yl)piperazine-1-carboxylate Traditional Name: 4-(7-anilino-6-cyano-3-phenyl-1,4-thiazepin-5-yl)piperazine-1-carboxylic acid ethyl ester Formula: C25H25N5O2S MolecularWeight: 459.5633

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C2=NC(=CSC(=C2C#N)NC3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)N1CCN(CC1)C2=NC(=CSC(=C2C#N)NC3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C25H25N5O2S/c1-2-32-25(31)30-15-13-29(14-16-30)23-21(17-26)24(27-20-11-7-4-8-12-20)33-18-22(28-23)19-9-5-3-6-10-19/h3-12,18,27H,2,13-16H2,1H3