A1IG0

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

Created:2024-07-02
Last modified:  2025-04-23

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Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count0
Bond Count88
Aromatic Bond Count27
2D diagram of A1IG0
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Chemical Component Summary

NameN-(3-(3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl)piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)propyl)-2-oxo-2,3-dihydrobenzo[d]oxazole-6-carboxamide
SynonymsN-[3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propyl]-2-oxidanylidene-3H-1,3-benzoxazole-6-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[3-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methyl-amino]-6-(1-methylsulfonylpiperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl]propyl]-2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxamide
FormulaC33 H33 F N8 O5 S2
Molecular Weight704.794
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCCNC(=O)c5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O
SMILESOpenEye OEToolkits2.0.7CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCCNC(=O)c4ccc5c(c4)OC(=O)N5)c6nc(cs6)c7ccc(cc7)F
Canonical SMILESCACTVS3.385 CN(c1scc(n1)c2ccc(F)cc2)c3n4nc(ccc4nc3CCCNC(=O)c5ccc6NC(=O)Oc6c5)C7CCN(CC7)[S](C)(=O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CN(c1c(nc2n1nc(cc2)C3CCN(CC3)S(=O)(=O)C)CCCNC(=O)c4ccc5c(c4)OC(=O)N5)c6nc(cs6)c7ccc(cc7)F
InChIInChI1.06 InChI=1S/C33H33FN8O5S2/c1-40(32-37-27(19-48-32)20-5-8-23(34)9-6-20)31-26(4-3-15-35-30(43)22-7-10-25-28(18-22)47-33(44)38-25)36-29-12-11-24(39-42(29)31)21-13-16-41(17-14-21)49(2,45)46/h5-12,18-19,21H,3-4,13-17H2,1-2H3,(H,35,43)(H,38,44)
InChIKeyInChI1.06 WEWIOVRRMFIOFU-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 172991137