5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile

C20H23N3OS — CID 1450176

IUPAC5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile
SMILESCc1ccc(C)c2nc(SCC(=O)N3CCC[C@@H](C)C3)c(C#N)cc12
InChIInChI=1S/C20H23N3OS/c1-13-5-4-8-23(11-13)18(24)12-25-20-16(10-21)9-17-14(2)6-7-15(3)19(17)22-20/h6-7,9,13H,4-5,8,11-12H2,1-3H3/t13-/m1/s1
InChIKeyVWAUABGMDPLBKF-CYBMUJFWSA-N
MW353.49 g/mol
LogP4.07
Rot. Bonds3

About 5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile

5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile (PubChem CID 1450176) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile.

Molecular Properties

Compound Name5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile
PubChem CID1450176
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile
SMILESCc1ccc(C)c2nc(SCC(=O)N3CCC[C@@H](C)C3)c(C#N)cc12
InChIInChI=1S/C20H23N3OS/c1-13-5-4-8-23(11-13)18(24)12-25-20-16(10-21)9-17-14(2)6-7-15(3)19(17)22-20/h6-7,9,13H,4-5,8,11-12H2,1-3H3/t13-/m1/s1
InChIKeyVWAUABGMDPLBKF-CYBMUJFWSA-N
XLogP4.07
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile with MolForge

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Related Compounds

6-methyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 865633
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-8-methylquinoline-3-carbonitrile
CID 3207674
8-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinoline-3-carbonitrile
CID 865136
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 1176859
2-amino-5-cyano-6-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 55368988
6-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 78794439
2-(3,7-dimethylquinolin-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 3189723
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 1374606
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 1207153
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1207152
benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate
CID 1450230
1-(3-methylpiperidin-1-yl)-2-phthalazin-1-ylsulfanylethanone
CID 134027362

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The IUPAC name of 5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile (CID 1450176) is 5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile.
What is the SMILES notation for 5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The canonical SMILES for 5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile is Cc1ccc(C)c2nc(SCC(=O)N3CCC[C@@H](C)C3)c(C#N)cc12.
What is the InChIKey of 5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
The InChIKey is VWAUABGMDPLBKF-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-13-5-4-8-23(11-13)18(24)12-25-20-16(10-21)9-17-14(2)6-7-15(3)19(17)22-20/h6-7,9,13H,4-5,8,11-12H2,1-3H3/t13-/m1/s1.
What are the key properties of 5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile?
5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile has a molecular weight of 353.49 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile is sourced from PubChem (CID 1450176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).