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

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloranyl-6-(4-cyclohexylcarbonyl-3-methyl-piperazin-1-yl)pyrimidin-2-yl]sulfanyl-ethanamide Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methyl-piperazin-1-yl]pyrimidin-2-yl]sulfanyl-acetamide CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-chloro-6-[4-[cyclohexyl(oxo)methyl]-3-methyl-1-piperazinyl]-2-pyrimidinyl]thio]acetamide IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide Traditional Name: 2-[[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-piperonyl-acetamide Formula: C26H32ClN5O4S MolecularWeight: 546.08138

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1C(=O)C2CCCCC2)C3=CC(=NC(=N3)SCC(=O)NCC4=CC5=C(C=C4)OCO5)Cl

Isomeric SMILES

CC1CN(CCN1C(=O)C2CCCCC2)C3=CC(=NC(=N3)SCC(=O)NCC4=CC5=C(C=C4)OCO5)Cl

InChI

InChI=1S/C26H32ClN5O4S/c1-17-14-31(9-10-32(17)25(34)19-5-3-2-4-6-19)23-12-22(27)29-26(30-23)37-15-24(33)28-13-18-7-8-20-21(11-18)36-16-35-20/h7-8,11-12,17,19H,2-6,9-10,13-16H2,1H3,(H,28,33)