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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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).