HL9

5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(1-pyridin-4-ylpiperidin-4-yl)pentanamide

Created: 2019-10-04
Last modified:  2020-10-14

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count3
Bond Count60
Aromatic Bond Count6
2D diagram of HL9
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Chemical Component Summary

Name5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(1-pyridin-4-ylpiperidin-4-yl)pentanamide
Systematic Name (OpenEye OEToolkits)5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(1-pyridin-4-ylpiperidin-4-yl)pentanamide
FormulaC20 H29 N5 O2 S
Molecular Weight403.542
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NC3CCN(CC3)c4ccncc4
SMILESOpenEye OEToolkits2.0.7c1cnccc1N2CCC(CC2)NC(=O)CCCCC3C4C(CS3)NC(=O)N4
Canonical SMILESCACTVS3.385 O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC3CCN(CC3)c4ccncc4
Canonical SMILESOpenEye OEToolkits2.0.7 c1cnccc1N2CCC(CC2)NC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4
InChIInChI1.03 InChI=1S/C20H29N5O2S/c26-18(4-2-1-3-17-19-16(13-28-17)23-20(27)24-19)22-14-7-11-25(12-8-14)15-5-9-21-10-6-15/h5-6,9-10,14,16-17,19H,1-4,7-8,11-13H2,(H,22,26)(H2,23,24,27)/t16-,17-,19-/m0/s1
InChIKeyInChI1.03 GEHXEZPHNHPYOB-LNLFQRSKSA-N

Related Resource References

Resource NameReference
PubChem 154702620