6-nitro-3-[4-oxidanylidene-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one

Systemtic Name: 6-nitro-3-[4-oxidanylidene-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one Openeye Name: 6-nitro-3-[4-oxo-4-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one CAS Name: 6-nitro-3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one IUPAC Name: 6-nitro-3-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butyl]-1,3-benzoxazol-2-one Traditional Name: 3-[4-keto-4-[4-(2-thenyl)-1,4-diazepan-1-yl]butyl]-6-nitro-1,3-benzoxazol-2-one Formula: C21H24N4O5S MolecularWeight: 444.50406

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)CCCN2C3=C(C=C(C=C3)[N+](=O)[O-])OC2=O)CC4=CC=CS4

Isomeric SMILES

C1CN(CCN(C1)C(=O)CCCN2C3=C(C=C(C=C3)[N+](=O)[O-])OC2=O)CC4=CC=CS4

InChI

InChI=1S/C21H24N4O5S/c26-20(23-9-3-8-22(11-12-23)15-17-4-2-13-31-17)5-1-10-24-18-7-6-16(25(28)29)14-19(18)30-21(24)27/h2,4,6-7,13-14H,1,3,5,8-12,15H2