ethane;4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one

C17H26N2OS — CID 169179362

IUPACethane;4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one
SMILESCC.CSc1cc(CN2CCCCC2)cc2c1CNC2=O
InChIInChI=1S/C15H20N2OS.C2H6/c1-19-14-8-11(10-17-5-3-2-4-6-17)7-12-13(14)9-16-15(12)18;1-2/h7-8H,2-6,9-10H2,1H3,(H,16,18);1-2H3
InChIKeyWGJJXGWASFNLEI-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.66
Rot. Bonds3

About ethane;4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one

ethane;4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one (PubChem CID 169179362) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is ethane;4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Nameethane;4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one
PubChem CID169179362
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Nameethane;4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one
SMILESCC.CSc1cc(CN2CCCCC2)cc2c1CNC2=O
InChIInChI=1S/C15H20N2OS.C2H6/c1-19-14-8-11(10-17-5-3-2-4-6-17)7-12-13(14)9-16-15(12)18;1-2/h7-8H,2-6,9-10H2,1H3,(H,16,18);1-2H3
InChIKeyWGJJXGWASFNLEI-UHFFFAOYSA-N
XLogP3.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one
CID 169179363
6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 155449752
(2-methylsulfanylphenyl)-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24724285
1-[(3,4,5-trimethylphenyl)methyl]piperidine
CID 91162015
4-fluoro-6-[(4-methylpiperazin-1-yl)methyl]-2,3-dihydroinden-1-one
CID 69203001
1-[(3,5-dimethylphenyl)methyl]pyrrolidine
CID 90278828
[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] propane-2-sulfonate
CID 87470892
5-[(dimethylamino)methyl]-4-hydroxy-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-1-one
CID 68825189
tert-butyl 2-(3-oxo-7-propan-2-ylsulfonyloxy-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 86628273
1-[[4-(bromomethyl)phenyl]methyl]piperidine;hydrobromide
CID 163358516
ethane;1-[(4-methylphenyl)methyl]piperidine
CID 143603243
1-[(3,4-dimethylphenyl)methyl]piperidine;ethane
CID 176955142

Frequently Asked Questions

What is the IUPAC name of ethane;4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of ethane;4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one (CID 169179362) is ethane;4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for ethane;4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for ethane;4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one is CC.CSc1cc(CN2CCCCC2)cc2c1CNC2=O.
What is the InChIKey of ethane;4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one?
The InChIKey is WGJJXGWASFNLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS.C2H6/c1-19-14-8-11(10-17-5-3-2-4-6-17)7-12-13(14)9-16-15(12)18;1-2/h7-8H,2-6,9-10H2,1H3,(H,16,18);1-2H3.
What are the key properties of ethane;4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one?
ethane;4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one has a molecular weight of 306.48 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 169179362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).