4-(methoxymethyl)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile

C17H23N3O2S — CID 2215459

IUPAC4-(methoxymethyl)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCC(=O)N2CCC(C)CC2)c1C#N
InChIInChI=1S/C17H23N3O2S/c1-12-4-6-20(7-5-12)16(21)11-23-17-15(9-18)14(10-22-3)8-13(2)19-17/h8,12H,4-7,10-11H2,1-3H3
InChIKeyLIVXWHYNVBLMFA-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.76
Rot. Bonds5

About 4-(methoxymethyl)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile

4-(methoxymethyl)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile (PubChem CID 2215459) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 4-(methoxymethyl)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(methoxymethyl)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
PubChem CID2215459
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name4-(methoxymethyl)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCC(=O)N2CCC(C)CC2)c1C#N
InChIInChI=1S/C17H23N3O2S/c1-12-4-6-20(7-5-12)16(21)11-23-17-15(9-18)14(10-22-3)8-13(2)19-17/h8,12H,4-7,10-11H2,1-3H3
InChIKeyLIVXWHYNVBLMFA-UHFFFAOYSA-N
XLogP2.76
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N-ethylacetamide
CID 5223232
2-(3-cyano-4,6-dimethylpyridin-2-yl)sulfanyl-N,N-diethylacetamide
CID 744025
2-(3-Cyano-4-methoxymethyl-6-methyl-pyridin-2-ylsulfanyl)-N-o-tolyl-acetamide
CID 655184
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-(3-methylphenyl)acetamide
CID 755828
2-[[3-Cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]ethyl-dimethyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium chloride
CID 16193318
2-[[3-Cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]ethyl-dimethyl-[2-(3-methylanilino)-2-oxoethyl]azanium chloride
CID 16193319
(2-Anilino-2-oxoethyl)-[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]ethyl]-dimethylazanium chloride
CID 16193320
2-Benzylsulfanyl-4-methoxymethyl-6-methyl-nicotinonitrile
CID 684242
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]thio}-N-(2,3-dimethylphenyl)acetamide
CID 1804684
2-(3-Cyano-4-methoxymethyl-6-methyl-pyridin-2-ylsulfanyl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 2996422
2-(4-Fluoro-benzylsulfanyl)-4-methoxymethyl-6-methyl-nicotinonitrile
CID 3141842
4,6-Dimethyl-2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}pyridine-3-carbonitrile
CID 710309

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 4-(methoxymethyl)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile (CID 2215459) is 4-(methoxymethyl)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4-(methoxymethyl)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4-(methoxymethyl)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile is COCc1cc(C)nc(SCC(=O)N2CCC(C)CC2)c1C#N.
What is the InChIKey of 4-(methoxymethyl)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
The InChIKey is LIVXWHYNVBLMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-12-4-6-20(7-5-12)16(21)11-23-17-15(9-18)14(10-22-3)8-13(2)19-17/h8,12H,4-7,10-11H2,1-3H3.
What are the key properties of 4-(methoxymethyl)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
4-(methoxymethyl)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile has a molecular weight of 333.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 2215459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).