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

Systemtic Name: 4-(azepan-1-yl)-3-nitro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide Openeye Name: N-(5-allylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(azepan-1-yl)-3-nitro-benzamide CAS Name: 4-(1-azepanyl)-3-nitro-N-[5-(prop-2-enylthio)-1,3,4-thiadiazol-2-yl]benzamide IUPAC Name: 4-(azepan-1-yl)-3-nitro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide Traditional Name: N-[5-(allylthio)-1,3,4-thiadiazol-2-yl]-4-(azepan-1-yl)-3-nitro-benzamide Formula: C18H21N5O3S2 MolecularWeight: 419.52104

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21N5O3S2/c1-2-11-27-18-21-20-17(28-18)19-16(24)13-7-8-14(15(12-13)23(25)26)22-9-5-3-4-6-10-22/h2,7-8,12H,1,3-6,9-11H2,(H,19,20,24)