N-(4-nitrophenyl)-4-[3-(phenylmethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide

Systemtic Name: N-(4-nitrophenyl)-4-[3-(phenylmethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide Openeye Name: 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-nitrophenyl)-1,4-diazepane-1-carboxamide CAS Name: N-(4-nitrophenyl)-4-[3-(phenylmethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide IUPAC Name: 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-nitrophenyl)-1,4-diazepane-1-carboxamide Traditional Name: 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-nitrophenyl)-1,4-diazepane-1-carboxamide Formula: C21H22N6O3S MolecularWeight: 438.50278

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])C3=NC(=NS3)CC4=CC=CC=C4

Isomeric SMILES

C1CN(CCN(C1)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])C3=NC(=NS3)CC4=CC=CC=C4

InChI

InChI=1S/C21H22N6O3S/c28-20(22-17-7-9-18(10-8-17)27(29)30)25-11-4-12-26(14-13-25)21-23-19(24-31-21)15-16-5-2-1-3-6-16/h1-3,5-10H,4,11-15H2,(H,22,28)