8-methyl-2-(2-piperidin-1-ylethylsulfanyl)quinoline-3-carbonitrile

C18H21N3S — CID 648995

IUPAC8-methyl-2-(2-piperidin-1-ylethylsulfanyl)quinoline-3-carbonitrile
SMILESCc1cccc2cc(C#N)c(SCCN3CCCCC3)nc12
InChIInChI=1S/C18H21N3S/c1-14-6-5-7-15-12-16(13-19)18(20-17(14)15)22-11-10-21-8-3-2-4-9-21/h5-7,12H,2-4,8-11H2,1H3
InChIKeyHJYZZLGIVFRMBI-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.99
Rot. Bonds4

About 8-methyl-2-(2-piperidin-1-ylethylsulfanyl)quinoline-3-carbonitrile

8-methyl-2-(2-piperidin-1-ylethylsulfanyl)quinoline-3-carbonitrile (PubChem CID 648995) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 8-methyl-2-(2-piperidin-1-ylethylsulfanyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-methyl-2-(2-piperidin-1-ylethylsulfanyl)quinoline-3-carbonitrile
PubChem CID648995
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name8-methyl-2-(2-piperidin-1-ylethylsulfanyl)quinoline-3-carbonitrile
SMILESCc1cccc2cc(C#N)c(SCCN3CCCCC3)nc12
InChIInChI=1S/C18H21N3S/c1-14-6-5-7-15-12-16(13-19)18(20-17(14)15)22-11-10-21-8-3-2-4-9-21/h5-7,12H,2-4,8-11H2,1H3
InChIKeyHJYZZLGIVFRMBI-UHFFFAOYSA-N
XLogP3.99
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline
CID 122265
Ethanamine, N,N-dimethyl-2-((3-phenyl-2-quinolinyl)thio)-, hydrochloride (1:1)
CID 174433
6-methyl-2-[(3-methylphenyl)methylsulfanyl]-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 1201888
Quinolinium, 1-ethyl-2-(ethylthio)-, iodide (1:1)
CID 2827528
2-(Ethylsulfanyl)-4,6-diphenylnicotinonitrile
CID 1731287
2-(2-Dimethylaminoethylthio)-3-isopropylquinoline hydrochloride
CID 3028230
2-(2-Methylaminoethylthio)-3-phenylquinoline hydrochloride
CID 13200208
3-(p-Cyanophenyl)-2-(2-dimethylaminoethylthio)quinoline hydrochloride
CID 13200256
2-(3-Phenylquinolin-2-yl)sulfanylethanamine;hydrochloride
CID 13200274
N,N-diethyl-2-(3-phenylquinolin-2-yl)sulfanylethanamine;hydrochloride
CID 13200279
Quinoline, 2-((2-(dimethylamino)ethyl)thio)-4-phenyl-, monohydrochloride
CID 357522
2-[(Cyanomethyl)sulfanyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
CID 646581

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(2-piperidin-1-ylethylsulfanyl)quinoline-3-carbonitrile?
The IUPAC name of 8-methyl-2-(2-piperidin-1-ylethylsulfanyl)quinoline-3-carbonitrile (CID 648995) is 8-methyl-2-(2-piperidin-1-ylethylsulfanyl)quinoline-3-carbonitrile.
What is the SMILES notation for 8-methyl-2-(2-piperidin-1-ylethylsulfanyl)quinoline-3-carbonitrile?
The canonical SMILES for 8-methyl-2-(2-piperidin-1-ylethylsulfanyl)quinoline-3-carbonitrile is Cc1cccc2cc(C#N)c(SCCN3CCCCC3)nc12.
What is the InChIKey of 8-methyl-2-(2-piperidin-1-ylethylsulfanyl)quinoline-3-carbonitrile?
The InChIKey is HJYZZLGIVFRMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-14-6-5-7-15-12-16(13-19)18(20-17(14)15)22-11-10-21-8-3-2-4-9-21/h5-7,12H,2-4,8-11H2,1H3.
What are the key properties of 8-methyl-2-(2-piperidin-1-ylethylsulfanyl)quinoline-3-carbonitrile?
8-methyl-2-(2-piperidin-1-ylethylsulfanyl)quinoline-3-carbonitrile has a molecular weight of 311.45 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(2-piperidin-1-ylethylsulfanyl)quinoline-3-carbonitrile is sourced from PubChem (CID 648995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).