2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one

C22H26N2OS — CID 21078154

IUPAC2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CC1CCN(CCSc2ccccc2)CC1
InChIInChI=1S/C22H26N2OS/c25-22-21-9-5-4-6-19(21)17-24(22)16-18-10-12-23(13-11-18)14-15-26-20-7-2-1-3-8-20/h1-9,18H,10-17H2
InChIKeyRSKBKJYGHRYDRR-UHFFFAOYSA-N
MW366.53 g/mol
LogP4.15
Rot. Bonds6

About 2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one

2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 21078154) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one
PubChem CID21078154
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CC1CCN(CCSc2ccccc2)CC1
InChIInChI=1S/C22H26N2OS/c25-22-21-9-5-4-6-19(21)17-24(22)16-18-10-12-23(13-11-18)14-15-26-20-7-2-1-3-8-20/h1-9,18H,10-17H2
InChIKeyRSKBKJYGHRYDRR-UHFFFAOYSA-N
XLogP4.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

but-2-enedioic acid;2-[[1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 69371267
2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate
CID 21078139
2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077961
2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one
CID 141401122
but-2-enedioic acid;2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 69372874
(E)-but-2-enedioic acid;2-[[1-(2-naphthalen-1-ylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077970
but-2-enedioic acid;2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 69372552
2-[[1-[2-(4-fluoro-N-methylanilino)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078142
2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077957
(E)-but-2-enedioic acid;2-[[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078113
2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078082
2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078000

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one (CID 21078154) is 2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1CC1CCN(CCSc2ccccc2)CC1.
What is the InChIKey of 2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one?
The InChIKey is RSKBKJYGHRYDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2OS/c25-22-21-9-5-4-6-19(21)17-24(22)16-18-10-12-23(13-11-18)14-15-26-20-7-2-1-3-8-20/h1-9,18H,10-17H2.
What are the key properties of 2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one?
2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 366.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 21078154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).