A1IG5

3-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)-N-(2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)propenamide

Created:2024-07-03
Last modified:  2025-04-23

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Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count0
Bond Count85
Aromatic Bond Count27
2D diagram of A1IG5
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Chemical Component Summary

Name3-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)-N-(2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)propenamide
Synonyms3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]-N-(2-oxidanylidene-3H-1,3-benzoxazol-6-yl)propanamide
Systematic Name (OpenEye OEToolkits)3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]-~{N}-(2-oxidanylidene-3~{H}-1,3-benzoxazol-6-yl)propanamide
FormulaC32 H31 F N8 O5 S2
Molecular Weight690.768
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCC(=O)Nc5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O
SMILESOpenEye OEToolkits2.0.7CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCC(=O)Nc4ccc5c(c4)OC(=O)N5)c6nc(cs6)c7ccc(cc7)F
Canonical SMILESCACTVS3.385 CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCC(=O)Nc5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCC(=O)Nc4ccc5c(c4)OC(=O)N5)c6nc(cs6)c7ccc(cc7)F
InChIInChI1.06 InChI=1S/C32H31FN8O5S2/c1-39(31-36-26(18-47-31)19-3-5-21(33)6-4-19)30-25(10-12-29(42)34-22-7-8-24-27(17-22)46-32(43)37-24)35-28-11-9-23(38-41(28)30)20-13-15-40(16-14-20)48(2,44)45/h3-9,11,17-18,20H,10,12-16H2,1-2H3,(H,34,42)(H,37,43)
InChIKeyInChI1.06 MVJGOHXOHATEJY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 172991133