[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

C22H24N2O5S — CID 55400404

IUPAC[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)COC(=O)c1cccnc1Sc1ccccc1
InChIInChI=1S/C22H24N2O5S/c1-2-28-22(27)18-12-6-7-14-24(18)19(25)15-29-21(26)17-11-8-13-23-20(17)30-16-9-4-3-5-10-16/h3-5,8-11,13,18H,2,6-7,12,14-15H2,1H3
InChIKeyJATVJDOYIKJTFC-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.33
Rot. Bonds7

About [2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 55400404) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is [2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID55400404
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)COC(=O)c1cccnc1Sc1ccccc1
InChIInChI=1S/C22H24N2O5S/c1-2-28-22(27)18-12-6-7-14-24(18)19(25)15-29-21(26)17-11-8-13-23-20(17)30-16-9-4-3-5-10-16/h3-5,8-11,13,18H,2,6-7,12,14-15H2,1H3
InChIKeyJATVJDOYIKJTFC-UHFFFAOYSA-N
XLogP3.33
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 2-phenylsulfanylpyridine-3-carboxylate
CID 16515105
[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 30432280
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 18080738
ethyl 1-(2-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 21255125
ethyl 1-[2-(2-naphthalen-2-ylsulfanylacetyl)oxyacetyl]piperidine-2-carboxylate
CID 55397223
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-ethoxybenzoate
CID 9197434
ethyl 1-[2-[2-[(3-methylbenzoyl)amino]benzoyl]oxyacetyl]piperidine-2-carboxylate
CID 55400114
[2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 56829114
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 16515027
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55400423
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 5063693
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441207

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (CID 55400404) is [2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is CCOC(=O)C1CCCCN1C(=O)COC(=O)c1cccnc1Sc1ccccc1.
What is the InChIKey of [2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is JATVJDOYIKJTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-2-28-22(27)18-12-6-7-14-24(18)19(25)15-29-21(26)17-11-8-13-23-20(17)30-16-9-4-3-5-10-16/h3-5,8-11,13,18H,2,6-7,12,14-15H2,1H3.
What are the key properties of [2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 55400404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).