(3-nitrophenyl)-[4-[3-(phenylmethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone

Systemtic Name: (3-nitrophenyl)-[4-[3-(phenylmethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone Openeye Name: [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone CAS Name: (3-nitrophenyl)-[4-[3-(phenylmethyl)-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone IUPAC Name: [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone Traditional Name: [4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone Formula: C21H21N5O3S MolecularWeight: 423.48814

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N5O3S/c27-20(17-8-4-9-18(15-17)26(28)29)24-10-5-11-25(13-12-24)21-22-19(23-30-21)14-16-6-2-1-3-7-16/h1-4,6-9,15H,5,10-14H2