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

C15H20N2OS — CID 169179363

IUPAC4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one
SMILESCSc1cc(CN2CCCCC2)cc2c1CNC2=O
InChIInChI=1S/C15H20N2OS/c1-19-14-8-11(10-17-5-3-2-4-6-17)7-12-13(14)9-16-15(12)18/h7-8H,2-6,9-10H2,1H3,(H,16,18)
InChIKeyYQUUDPXPOJGZNX-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.64
Rot. Bonds3

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

4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one (PubChem CID 169179363) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one
PubChem CID169179363
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one
SMILESCSc1cc(CN2CCCCC2)cc2c1CNC2=O
InChIInChI=1S/C15H20N2OS/c1-19-14-8-11(10-17-5-3-2-4-6-17)7-12-13(14)9-16-15(12)18/h7-8H,2-6,9-10H2,1H3,(H,16,18)
InChIKeyYQUUDPXPOJGZNX-UHFFFAOYSA-N
XLogP2.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one
CID 169179362
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
8-(pyrrolidin-1-ylmethyl)-5,6-dihydropyrrolo[1,2-a][1,4]benzodiazepin-4-one
CID 45271138
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
[1-oxo-7-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-2,3-dihydroisoindol-4-yl] benzenesulfonate
CID 46215192
(4E)-8-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,2-dihydroisoquinolin-3-one
CID 68698610

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one (CID 169179363) is 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one is CSc1cc(CN2CCCCC2)cc2c1CNC2=O.
What is the InChIKey of 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one?
The InChIKey is YQUUDPXPOJGZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-19-14-8-11(10-17-5-3-2-4-6-17)7-12-13(14)9-16-15(12)18/h7-8H,2-6,9-10H2,1H3,(H,16,18).
What are the key properties of 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one?
4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one has a molecular weight of 276.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 169179363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).