[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

C16H20F2N2O3S — CID 55377529

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCC1CCCC(C)N1C(=O)COC(=O)c1cccnc1SC(F)F
InChIInChI=1S/C16H20F2N2O3S/c1-10-5-3-6-11(2)20(10)13(21)9-23-15(22)12-7-4-8-19-14(12)24-16(17)18/h4,7-8,10-11,16H,3,5-6,9H2,1-2H3
InChIKeyLLUCRARVYDYRBD-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.34
Rot. Bonds5

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (PubChem CID 55377529) has the molecular formula C16H20F2N2O3S and a molecular weight of 358.41 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
PubChem CID55377529
Molecular FormulaC16H20F2N2O3S
Molecular Weight358.41 g/mol
Exact Mass358.12
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
SMILESCC1CCCC(C)N1C(=O)COC(=O)c1cccnc1SC(F)F
InChIInChI=1S/C16H20F2N2O3S/c1-10-5-3-6-11(2)20(10)13(21)9-23-15(22)12-7-4-8-19-14(12)24-16(17)18/h4,7-8,10-11,16H,3,5-6,9H2,1-2H3
InChIKeyLLUCRARVYDYRBD-UHFFFAOYSA-N
XLogP3.34
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836259
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 11926362
(2-oxo-2-propan-2-yloxyethyl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55479792
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55476354
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377637
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 9490899
propan-2-yl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55475285
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] furan-2-carboxylate
CID 2350620
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 9490905
[2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 18195043
(1,3-dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8895632
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 2630473

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate (CID 55377529) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is CC1CCCC(C)N1C(=O)COC(=O)c1cccnc1SC(F)F.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is LLUCRARVYDYRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O3S/c1-10-5-3-6-11(2)20(10)13(21)9-23-15(22)12-7-4-8-19-14(12)24-16(17)18/h4,7-8,10-11,16H,3,5-6,9H2,1-2H3.
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 358.41 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 55377529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).