P79

1-{3-tert-butyl-1-[2-(1,1-dioxidothiomorpholin-4-yl)-2-oxoethyl]-1H-pyrazol-5-yl}-3-naphthalen-2-ylurea

Created: 2010-10-13
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count0
Bond Count66
Aromatic Bond Count16
2D diagram of P79
Toggle HydrogenToggle Labels

Chemical Component Summary

Name1-{3-tert-butyl-1-[2-(1,1-dioxidothiomorpholin-4-yl)-2-oxoethyl]-1H-pyrazol-5-yl}-3-naphthalen-2-ylurea
Systematic Name (OpenEye OEToolkits)1-[5-tert-butyl-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxo-ethyl]pyrazol-3-yl]-3-naphthalen-2-yl-urea
FormulaC24 H29 N5 O4 S
Molecular Weight483.583
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S4(=O)CCN(C(=O)Cn3nc(cc3NC(=O)Nc2cc1ccccc1cc2)C(C)(C)C)CC4
SMILESCACTVS3.370CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3c2)n(CC(=O)N4CC[S](=O)(=O)CC4)n1
SMILESOpenEye OEToolkits1.7.0CC(C)(C)c1cc(n(n1)CC(=O)N2CCS(=O)(=O)CC2)NC(=O)Nc3ccc4ccccc4c3
Canonical SMILESCACTVS3.370 CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3c2)n(CC(=O)N4CC[S](=O)(=O)CC4)n1
Canonical SMILESOpenEye OEToolkits1.7.0 CC(C)(C)c1cc(n(n1)CC(=O)N2CCS(=O)(=O)CC2)NC(=O)Nc3ccc4ccccc4c3
InChIInChI1.03 InChI=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)
InChIKeyInChI1.03 ZTXJXRZDKINTFZ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 11540303
ChEMBL CHEMBL1929210