[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

C19H25ClN2O4S — CID 7429786

IUPAC[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)CSCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN2O4S/c1-13-4-3-5-14(2)22(13)18(24)10-26-19(25)12-27-11-17(23)21-16-8-6-15(20)7-9-16/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,21,23)/t13-,14+
InChIKeyDFPCGZOJGTXBGO-OKILXGFUSA-N
MW412.94 g/mol
LogP3.34
Rot. Bonds7

About [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7429786) has the molecular formula C19H25ClN2O4S and a molecular weight of 412.94 g/mol. Its IUPAC name is [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7429786
Molecular FormulaC19H25ClN2O4S
Molecular Weight412.94 g/mol
Exact Mass412.12
IUPAC Name[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)CSCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H25ClN2O4S/c1-13-4-3-5-14(2)22(13)18(24)10-26-19(25)12-27-11-17(23)21-16-8-6-15(20)7-9-16/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,21,23)/t13-,14+
InChIKeyDFPCGZOJGTXBGO-OKILXGFUSA-N
XLogP3.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7684464
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 11903811
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2356068
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2356069
[2-(ethylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 2502076
[2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 2502080
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 42900565
[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7429411
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7429742
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9403960
2-[2-(carbamoylamino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 2075802
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7684405

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (CID 7429786) is [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is C[C@@H]1CCC[C@H](C)N1C(=O)COC(=O)CSCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is DFPCGZOJGTXBGO-OKILXGFUSA-N. The full InChI is InChI=1S/C19H25ClN2O4S/c1-13-4-3-5-14(2)22(13)18(24)10-26-19(25)12-27-11-17(23)21-16-8-6-15(20)7-9-16/h6-9,13-14H,3-5,10-12H2,1-2H3,(H,21,23)/t13-,14+.
What are the key properties of [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 412.94 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7429786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).