2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C17H23N3OS — CID 3721713

IUPAC2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)N2C(C)CCCC2C)n1
InChIInChI=1S/C17H23N3OS/c1-11-8-12(2)19-17(15(11)9-18)22-10-16(21)20-13(3)6-5-7-14(20)4/h8,13-14H,5-7,10H2,1-4H3
InChIKeyRJEVGQSDCHLKQK-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.45
Rot. Bonds3

About 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 3721713) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID3721713
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(SCC(=O)N2C(C)CCCC2C)n1
InChIInChI=1S/C17H23N3OS/c1-11-8-12(2)19-17(15(11)9-18)22-10-16(21)20-13(3)6-5-7-14(20)4/h8,13-14H,5-7,10H2,1-4H3
InChIKeyRJEVGQSDCHLKQK-UHFFFAOYSA-N
XLogP3.45
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 31713386
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(3,6,7-trimethylquinolin-2-yl)sulfanylethanone
CID 1153265
4,6-dimethyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyridine-3-carbonitrile
CID 703070
methyl 1-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 40552184
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
CID 2672589
2-[2-[4-[4-[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]phenyl]phenyl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 3111095
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 2672568
6-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 78794439
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-methyl-2-pyridinyl)acetamide
CID 690403
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 19059694
2-[2-(2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 22330960
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-iodophenyl)acetamide
CID 41432808

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 3721713) is 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(SCC(=O)N2C(C)CCCC2C)n1.
What is the InChIKey of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is RJEVGQSDCHLKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-11-8-12(2)19-17(15(11)9-18)22-10-16(21)20-13(3)6-5-7-14(20)4/h8,13-14H,5-7,10H2,1-4H3.
What are the key properties of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 317.46 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 3721713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).