VNS

(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide

Created: 2020-08-31
Last modified:  2021-09-08

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count1
Bond Count74
Aromatic Bond Count23
2D diagram of VNS
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Chemical Component Summary

Name(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide
Systematic Name (OpenEye OEToolkits)(2~{R})-2-(5-fluoranyl-2-oxidanyl-phenyl)-2-[5-[4-(1-methylpiperidin-4-yl)phenyl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(1,3-thiazol-2-yl)ethanamide
FormulaC31 H29 F N4 O3 S
Molecular Weight556.65
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(Nc1nccs1)C(c2cc(F)ccc2O)N6C(c3c(ccc(c3)c4ccc(cc4)C5CCN(C)CC5)C6)=O
SMILESCACTVS3.385CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([CH](C(=O)Nc5sccn5)c6cc(F)ccc6O)C(=O)c4c3
SMILESOpenEye OEToolkits2.0.7CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3)C(=O)N(C4)C(c5cc(ccc5O)F)C(=O)Nc6nccs6
Canonical SMILESCACTVS3.385 CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([C@@H](C(=O)Nc5sccn5)c6cc(F)ccc6O)C(=O)c4c3
Canonical SMILESOpenEye OEToolkits2.0.7 CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3)C(=O)N(C4)[C@H](c5cc(ccc5O)F)C(=O)Nc6nccs6
InChIInChI1.03 InChI=1S/C31H29FN4O3S/c1-35-13-10-21(11-14-35)19-2-4-20(5-3-19)22-6-7-23-18-36(30(39)25(23)16-22)28(26-17-24(32)8-9-27(26)37)29(38)34-31-33-12-15-40-31/h2-9,12,15-17,21,28,37H,10-11,13-14,18H2,1H3,(H,33,34,38)/t28-/m1/s1
InChIKeyInChI1.03 SYTVDTWRIZNVEW-MUUNZHRXSA-N

Related Resource References

Resource NameReference
PubChem 156595832