[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

C21H22N2O5S — CID 30432280

IUPAC[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2cccnc2Sc2ccccc2)CC1
InChIInChI=1S/C21H22N2O5S/c1-27-20(25)15-9-12-23(13-10-15)18(24)14-28-21(26)17-8-5-11-22-19(17)29-16-6-3-2-4-7-16/h2-8,11,15H,9-10,12-14H2,1H3
InChIKeyUQZGHGDFJNCLKP-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.80
Rot. Bonds6

About [2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate

[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 30432280) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID30432280
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)c2cccnc2Sc2ccccc2)CC1
InChIInChI=1S/C21H22N2O5S/c1-27-20(25)15-9-12-23(13-10-15)18(24)14-28-21(26)17-8-5-11-22-19(17)29-16-6-3-2-4-7-16/h2-8,11,15H,9-10,12-14H2,1H3
InChIKeyUQZGHGDFJNCLKP-UHFFFAOYSA-N
XLogP2.80
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 2-phenylsulfanylpyridine-3-carboxylate
CID 16515105
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 18080738
[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55400404
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 55400423
[2-oxo-2-(3-oxopiperazin-1-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 56829114
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-methoxypyridine-3-carboxylate
CID 55555560
methyl 1-[2-(2-amino-3-chlorobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 17435665
methyl 1-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]piperidine-4-carboxylate
CID 55327517
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441207
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765128
methyl 1-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 7228482
methyl 1-[2-(4-phenylmethoxybenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 7264067

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate (CID 30432280) is [2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)c2cccnc2Sc2ccccc2)CC1.
What is the InChIKey of [2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is UQZGHGDFJNCLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-27-20(25)15-9-12-23(13-10-15)18(24)14-28-21(26)17-8-5-11-22-19(17)29-16-6-3-2-4-7-16/h2-8,11,15H,9-10,12-14H2,1H3.
What are the key properties of [2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate?
[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 30432280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).