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P79

Summary
Name:1-{3-tert-butyl-1-[2-(1,1-dioxidothiomorpholin-4-yl)-2-oxoethyl]-1H-pyrazol-5-yl}-3-naphthalen-2-ylurea
Formula:C24 H29 N5 O4 S
Formal charge:0
Formula weight:483.583 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-{3-tert-butyl-1-[2-(1,1-dioxidothiomorpholin-4-yl)-2-oxoethyl]-1H-pyrazol-5-yl}-3-naphthalen-2-ylurea
OpenEye OEToolkits1.7.01-[5-tert-butyl-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxo-ethyl]pyrazol-3-yl]-3-naphthalen-2-yl-urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S4(=O)CCN(C(=O)Cn3nc(cc3NC(=O)Nc2cc1ccccc1cc2)C(C)(C)C)CC4
SMILES_CANONICALCACTVS3.370CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3c2)n(CC(=O)N4CC[S](=O)(=O)CC4)n1
SMILESCACTVS3.370CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3c2)n(CC(=O)N4CC[S](=O)(=O)CC4)n1
SMILES_CANONICALOpenEye OEToolkits1.7.0CC(C)(C)c1cc(n(n1)CC(=O)N2CCS(=O)(=O)CC2)NC(=O)Nc3ccc4ccccc4c3
SMILESOpenEye OEToolkits1.7.0CC(C)(C)c1cc(n(n1)CC(=O)N2CCS(=O)(=O)CC2)NC(=O)Nc3ccc4ccccc4c3
InChIInChI1.03InChI=1S/C24H29N5O4S/c1-24(2,3)20-15-21(29(27-20)16-22(30)28-10-12-34(32,33)13-11-28)26-23(31)25-19-9-8-17-6-4-5-7-18(17)14-19/h4-9,14-15H,10-13,16H2,1-3H3,(H2,25,26,31)
InChIKeyInChI1.03ZTXJXRZDKINTFZ-UHFFFAOYSA-N

222415

數據於2024-07-10公開中

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