N-[6-azanyl-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]sulfanyl-4-oxidanylidene-1H-pyrimidin-5-yl]-4-methyl-benzamide

Systemtic Name: N-[6-azanyl-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]sulfanyl-4-oxidanylidene-1H-pyrimidin-5-yl]-4-methyl-benzamide Openeye Name: N-[6-amino-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]sulfanyl-4-oxo-1H-pyrimidin-5-yl]-4-methyl-benzamide CAS Name: N-[6-amino-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]thio]-4-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide IUPAC Name: N-[6-amino-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide Traditional Name: N-[6-amino-4-keto-2-[[2-keto-2-(piperonylamino)ethyl]thio]-1H-pyrimidin-5-yl]-4-methyl-benzamide Formula: C22H21N5O5S MolecularWeight: 467.49764

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)NC2=C(NC(=NC2=O)SCC(=O)NCC3=CC4=C(C=C3)OCO4)N

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)NC2=C(NC(=NC2=O)SCC(=O)NCC3=CC4=C(C=C3)OCO4)N

InChI

InChI=1S/C22H21N5O5S/c1-12-2-5-14(6-3-12)20(29)25-18-19(23)26-22(27-21(18)30)33-10-17(28)24-9-13-4-7-15-16(8-13)32-11-31-15/h2-8H,9-11H2,1H3,(H,24,28)(H,25,29)(H3,23,26,27,30)