[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

C19H27NO3S — CID 4618452

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)N2C(C)CCCC2C)c1
InChIInChI=1S/C19H27NO3S/c1-13-8-9-14(2)17(10-13)24-12-19(22)23-11-18(21)20-15(3)6-5-7-16(20)4/h8-10,15-16H,5-7,11-12H2,1-4H3
InChIKeyDYVPHCMSPOSGRM-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.73
Rot. Bonds5

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 4618452) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID4618452
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)N2C(C)CCCC2C)c1
InChIInChI=1S/C19H27NO3S/c1-13-8-9-14(2)17(10-13)24-12-19(22)23-11-18(21)20-15(3)6-5-7-16(20)4/h8-10,15-16H,5-7,11-12H2,1-4H3
InChIKeyDYVPHCMSPOSGRM-UHFFFAOYSA-N
XLogP3.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
CID 8899345
[2-(Benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 2352571
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 4996782
[2-(2-Ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 4129758
2-Piperidin-1-ylethyl 2-(4-methylphenyl)sulfanylacetate
CID 215587
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788492
[2-[2-(2-Fluorophenyl)ethylamino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 8227730
[2-(2-Ethylpiperidin-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 55312628
[2-(Cyclohexylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]sulfanylacetate
CID 86932174
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-(2-methylphenyl)sulfanylacetate
CID 2087405
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-(2-methylphenyl)sulfanylacetate
CID 2161399
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(2-methylphenyl)sulfanylacetate
CID 2161400

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (CID 4618452) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is Cc1ccc(C)c(SCC(=O)OCC(=O)N2C(C)CCCC2C)c1.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is DYVPHCMSPOSGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-13-8-9-14(2)17(10-13)24-12-19(22)23-11-18(21)20-15(3)6-5-7-16(20)4/h8-10,15-16H,5-7,11-12H2,1-4H3.
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 349.50 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 4618452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).