[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C17H24N2O3S — CID 2384821

IUPAC[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1cccnc1SC)C1CCCCC1
InChIInChI=1S/C17H24N2O3S/c1-3-19(13-8-5-4-6-9-13)15(20)12-22-17(21)14-10-7-11-18-16(14)23-2/h7,10-11,13H,3-6,8-9,12H2,1-2H3
InChIKeyGHSGNBXSEVFHDJ-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.14
Rot. Bonds6

About [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2384821) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2384821
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCCN(C(=O)COC(=O)c1cccnc1SC)C1CCCCC1
InChIInChI=1S/C17H24N2O3S/c1-3-19(13-8-5-4-6-9-13)15(20)12-22-17(21)14-10-7-11-18-16(14)23-2/h7,10-11,13H,3-6,8-9,12H2,1-2H3
InChIKeyGHSGNBXSEVFHDJ-UHFFFAOYSA-N
XLogP3.14
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Nicametate
CID 71650
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2097881
Methyl 6-(benzylsulfanyl)nicotinate
CID 902001
2-(Dimethylamino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2099420
2-((2-Methoxyethyl)amino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2110639
2-(Cyclopropylamino)-2-oxoethyl 2-(methylthio)nicotinate
CID 2365800
[Phenyl(propan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2371306
(3,3-Dimethyl-2-oxobutyl) 2-methylsulfanylpyridine-3-carboxylate
CID 2381986
[Cyclohexyl(methyl)carbamoyl]methyl 5-bromopyridine-3-carboxylate
CID 2386742
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2436130
2-Oxo-2-[(propan-2-yl)amino]ethyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 2454114
2-[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 2471366

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2384821) is [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CCN(C(=O)COC(=O)c1cccnc1SC)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is GHSGNBXSEVFHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-3-19(13-8-5-4-6-9-13)15(20)12-22-17(21)14-10-7-11-18-16(14)23-2/h7,10-11,13H,3-6,8-9,12H2,1-2H3.
What are the key properties of [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 336.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2384821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).