4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile

C17H23N3OS — CID 40953021

IUPAC4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(S[C@@H](C)C(=O)N2CCC(C)CC2)n1
InChIInChI=1S/C17H23N3OS/c1-11-5-7-20(8-6-11)17(21)14(4)22-16-15(10-18)12(2)9-13(3)19-16/h9,11,14H,5-8H2,1-4H3/t14-/m0/s1
InChIKeyYTYTWKBGVGMMSP-AWEZNQCLSA-N
MW317.46 g/mol
LogP3.31
Rot. Bonds3

About 4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile

4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile (PubChem CID 40953021) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile
PubChem CID40953021
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(S[C@@H](C)C(=O)N2CCC(C)CC2)n1
InChIInChI=1S/C17H23N3OS/c1-11-5-7-20(8-6-11)17(21)14(4)22-16-15(10-18)12(2)9-13(3)19-16/h9,11,14H,5-8H2,1-4H3/t14-/m0/s1
InChIKeyYTYTWKBGVGMMSP-AWEZNQCLSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 24674777
4,5,6-trimethyl-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile
CID 17451527
1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide
CID 134038484
(2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclopropylpropanamide
CID 40552290
(2R)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclopropylpropanamide
CID 40552292
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 5175428
2-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 134037652
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N,N-dimethylpropanamide
CID 51209606
2-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 47555877
1-(4-methylpiperidin-1-yl)-2-(2-methylquinazolin-4-yl)sulfanylpropan-1-one
CID 78468421
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanamide
CID 42900268
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)propanamide
CID 134037737

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile (CID 40953021) is 4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)N2CCC(C)CC2)n1.
What is the InChIKey of 4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile?
The InChIKey is YTYTWKBGVGMMSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-11-5-7-20(8-6-11)17(21)14(4)22-16-15(10-18)12(2)9-13(3)19-16/h9,11,14H,5-8H2,1-4H3/t14-/m0/s1.
What are the key properties of 4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile?
4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile has a molecular weight of 317.46 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 40953021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).