IKN

(3~{R},5~{R})-5-[3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol

Created: 2023-08-01
Last modified:  2024-08-07

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count2
Bond Count54
Aromatic Bond Count16
2D diagram of IKN
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Chemical Component Summary

Name(3~{R},5~{R})-5-[3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol
Systematic Name (OpenEye OEToolkits)(3~{R},5~{R})-5-[3-(2-aminophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol
FormulaC20 H22 N6 O2 S
Molecular Weight410.493
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccccc4N
SMILESOpenEye OEToolkits2.0.7CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccccc4N)O
Canonical SMILESCACTVS3.385 CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccccc4N
Canonical SMILESOpenEye OEToolkits2.0.7 CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccccc4N)O
InChIInChI1.06 InChI=1S/C20H22N6O2S/c1-3-8-26(2)10-17-23-16(11-29-17)20(27)9-15(22-12-20)19-24-18(25-28-19)13-6-4-5-7-14(13)21/h1,4-7,11,15,22,27H,8-10,12,21H2,2H3/t15-,20-/m1/s1
InChIKeyInChI1.06 KFCHSFALIDSDNT-FOIQADDNSA-N

Related Resource References

Resource NameReference
PubChem 171905179