N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloranyl-6-(3-methyl-4-octanoyl-piperazin-1-yl)pyrimidin-2-yl]sulfanyl-ethanamide

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloranyl-6-(3-methyl-4-octanoyl-piperazin-1-yl)pyrimidin-2-yl]sulfanyl-ethanamide Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-6-(3-methyl-4-octanoyl-piperazin-1-yl)pyrimidin-2-yl]sulfanyl-acetamide CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-chloro-6-[3-methyl-4-(1-oxooctyl)-1-piperazinyl]-2-pyrimidinyl]thio]acetamide IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide Traditional Name: 2-[[4-(4-caprylyl-3-methyl-piperazino)-6-chloro-pyrimidin-2-yl]thio]-N-piperonyl-acetamide Formula: C27H36ClN5O4S MolecularWeight: 562.12384

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)N1CCN(CC1C)C2=CC(=NC(=N2)SCC(=O)NCC3=CC4=C(C=C3)OCO4)Cl

Isomeric SMILES

CCCCCCCC(=O)N1CCN(CC1C)C2=CC(=NC(=N2)SCC(=O)NCC3=CC4=C(C=C3)OCO4)Cl

InChI

InChI=1S/C27H36ClN5O4S/c1-3-4-5-6-7-8-26(35)33-12-11-32(16-19(33)2)24-14-23(28)30-27(31-24)38-17-25(34)29-15-20-9-10-21-22(13-20)37-18-36-21/h9-10,13-14,19H,3-8,11-12,15-18H2,1-2H3,(H,29,34)