4-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]sulfanyl-6-chloranyl-pyrimidin-4-yl]-N-propyl-piperazine-1-carboxamide

Systemtic Name: 4-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl]sulfanyl-6-chloranyl-pyrimidin-4-yl]-N-propyl-piperazine-1-carboxamide Openeye Name: 4-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl]sulfanyl-6-chloro-pyrimidin-4-yl]-N-propyl-piperazine-1-carboxamide CAS Name: 4-[2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]thio]-6-chloro-4-pyrimidinyl]-N-propyl-1-piperazinecarboxamide IUPAC Name: 4-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-propylpiperazine-1-carboxamide Traditional Name: 4-[6-chloro-2-[[2-keto-2-(piperonylamino)ethyl]thio]pyrimidin-4-yl]-N-propyl-piperazine-1-carboxamide Formula: C22H27ClN6O4S MolecularWeight: 507.00558

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Descriptors Computed from Structure

Canonical SMILES:

CCCNC(=O)N1CCN(CC1)C2=CC(=NC(=N2)SCC(=O)NCC3=CC4=C(C=C3)OCO4)Cl

Isomeric SMILES

CCCNC(=O)N1CCN(CC1)C2=CC(=NC(=N2)SCC(=O)NCC3=CC4=C(C=C3)OCO4)Cl

InChI

InChI=1S/C22H27ClN6O4S/c1-2-5-24-22(31)29-8-6-28(7-9-29)19-11-18(23)26-21(27-19)34-13-20(30)25-12-15-3-4-16-17(10-15)33-14-32-16/h3-4,10-11H,2,5-9,12-14H2,1H3,(H,24,31)(H,25,30)