S-(4-oxidanylidenepyrido[1,2-a]pyrimidin-2-yl) 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioate

Systemtic Name: S-(4-oxidanylidenepyrido[1,2-a]pyrimidin-2-yl) 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioate Openeye Name: S-(4-oxopyrido[1,2-a]pyrimidin-2-yl) 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioate CAS Name: 4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinecarbothioic acid S-(4-oxo-2-pyrido[1,2-a]pyrimidinyl) ester IUPAC Name: S-(4-oxopyrido[1,2-a]pyrimidin-2-yl) 4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioate Traditional Name: 4-piperonylpiperazine-1-carbothioic acid S-(4-ketopyrido[1,2-a]pyrimidin-2-yl) ester Formula: C21H20N4O4S MolecularWeight: 424.4729

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)SC4=CC(=O)N5C=CC=CC5=N4

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)SC4=CC(=O)N5C=CC=CC5=N4

InChI

InChI=1S/C21H20N4O4S/c26-20-12-19(22-18-3-1-2-6-25(18)20)30-21(27)24-9-7-23(8-10-24)13-15-4-5-16-17(11-15)29-14-28-16/h1-6,11-12H,7-10,13-14H2