5-[4-(azepan-1-yl)-3-nitro-phenyl]-N-(5-chloranyl-2-methyl-phenyl)-1,3,4-thiadiazol-2-amine

Systemtic Name: 5-[4-(azepan-1-yl)-3-nitro-phenyl]-N-(5-chloranyl-2-methyl-phenyl)-1,3,4-thiadiazol-2-amine Openeye Name: 5-[4-(azepan-1-yl)-3-nitro-phenyl]-N-(5-chloro-2-methyl-phenyl)-1,3,4-thiadiazol-2-amine CAS Name: 5-[4-(1-azepanyl)-3-nitrophenyl]-N-(5-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-amine IUPAC Name: 5-[4-(azepan-1-yl)-3-nitrophenyl]-N-(5-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-amine Traditional Name: [5-[4-(azepan-1-yl)-3-nitro-phenyl]-1,3,4-thiadiazol-2-yl]-(5-chloro-2-methyl-phenyl)amine Formula: C21H22ClN5O2S MolecularWeight: 443.94968

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)Cl)NC2=NN=C(S2)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)Cl)NC2=NN=C(S2)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-]

InChI

InChI=1S/C21H22ClN5O2S/c1-14-6-8-16(22)13-17(14)23-21-25-24-20(30-21)15-7-9-18(19(12-15)27(28)29)26-10-4-2-3-5-11-26/h6-9,12-13H,2-5,10-11H2,1H3,(H,23,25)