YEJ

8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one

Created:2015-07-11
Last modified:  2015-08-12

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count2
Bond Count60
Aromatic Bond Count6
2D diagram of YEJ

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Chemical Component Summary

Name8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one
Systematic Name (OpenEye OEToolkits)8-[[(3R,4R)-3-[[1,1-bis(oxidanylidene)thian-4-yl]methoxy]piperidin-4-yl]amino]-3-methyl-1H-1,7-naphthyridin-2-one
FormulaC20 H28 N4 O4 S
Molecular Weight420.526
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC1=Cc2ccnc(N[CH]3CCNC[CH]3OCC4CC[S](=O)(=O)CC4)c2NC1=O
SMILESOpenEye OEToolkits1.7.6CC1=Cc2ccnc(c2NC1=O)NC3CCNCC3OCC4CCS(=O)(=O)CC4
Canonical SMILESCACTVS3.385 CC1=Cc2ccnc(N[C@@H]3CCNC[C@H]3OCC4CC[S](=O)(=O)CC4)c2NC1=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC1=Cc2ccnc(c2NC1=O)N[C@@H]3CCNC[C@H]3OCC4CCS(=O)(=O)CC4
InChIInChI1.03 InChI=1S/C20H28N4O4S/c1-13-10-15-2-7-22-19(18(15)24-20(13)25)23-16-3-6-21-11-17(16)28-12-14-4-8-29(26,27)9-5-14/h2,7,10,14,16-17,21H,3-6,8-9,11-12H2,1H3,(H,22,23)(H,24,25)/t16-,17-/m1/s1
InChIKeyInChI1.03 IMRGYBMGTASFSC-IAGOWNOFSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3590396
PubChem 91826678
ChEMBL CHEMBL3590396