IKL

2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide

Created:	2022-03-29
Last modified:	2023-07-05

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1 entries where IKL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	16

2D diagram of IKL

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Chemical Component Summary
Name	2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide
Systematic Name (OpenEye OEToolkits)	2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide
Formula	C₂₀ H₂₂ N₄ O₂
Molecular Weight	350.414
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1cc(C)n(n1)c2ccc(CC(=O)Nc3noc4CCCCc34)cc2
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(n(n1)c2ccc(cc2)CC(=O)Nc3c4c(on3)CCCC4)C
Canonical SMILES	CACTVS	3.385	Cc1cc(C)n(n1)c2ccc(CC(=O)Nc3noc4CCCCc34)cc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(n(n1)c2ccc(cc2)CC(=O)Nc3c4c(on3)CCCC4)C
InChI	InChI	1.06	InChI=1S/C20H22N4O2/c1-13-11-14(2)24(22-13)16-9-7-15(8-10-16)12-19(25)21-20-17-5-3-4-6-18(17)26-23-20/h7-11H,3-6,12H2,1-2H3,(H,21,23,25)
InChIKey	InChI	1.06	JLOZOJOKMPVYPJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	166319517

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.