4-(azepan-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-nitro-benzamide

Systemtic Name: 4-(azepan-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-nitro-benzamide Openeye Name: 4-(azepan-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-nitro-benzamide CAS Name: 4-(1-azepanyl)-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide IUPAC Name: 4-(azepan-1-yl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide Traditional Name: 4-(azepan-1-yl)-N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-3-nitro-benzamide Formula: C17H21N5O3S2 MolecularWeight: 407.51034

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=NN=C(S1)NC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CCSC1=NN=C(S1)NC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C17H21N5O3S2/c1-2-26-17-20-19-16(27-17)18-15(23)12-7-8-13(14(11-12)22(24)25)21-9-5-3-4-6-10-21/h7-8,11H,2-6,9-10H2,1H3,(H,18,19,23)