1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one

C18H26N2OS — CID 70773529

IUPAC1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESCSc1ccccc1CN1CCC(CN2CCCC2=O)CC1
InChIInChI=1S/C18H26N2OS/c1-22-17-6-3-2-5-16(17)14-19-11-8-15(9-12-19)13-20-10-4-7-18(20)21/h2-3,5-6,15H,4,7-14H2,1H3
InChIKeyWYGGXUOFZHTQMI-UHFFFAOYSA-N
MW318.49 g/mol
LogP3.24
Rot. Bonds5

About 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one

1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one (PubChem CID 70773529) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one
PubChem CID70773529
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESCSc1ccccc1CN1CCC(CN2CCCC2=O)CC1
InChIInChI=1S/C18H26N2OS/c1-22-17-6-3-2-5-16(17)14-19-11-8-15(9-12-19)13-20-10-4-7-18(20)21/h2-3,5-6,15H,4,7-14H2,1H3
InChIKeyWYGGXUOFZHTQMI-UHFFFAOYSA-N
XLogP3.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methylsulfanylphenyl)methyl]azetidine
CID 131107256
1-[[1-[2-(2-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]piperidin-2-one
CID 111496584
1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrolidin-2-one
CID 59776829
1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]piperidin-2-one
CID 111496581
ethane;1-[(4-methylcyclohexyl)methyl]pyrrolidin-2-one
CID 162255523
1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)urea
CID 91812798
1-[[1-[[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methyl]piperidin-4-yl]methyl]piperidin-2-one
CID 126775887
N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 121126892
1-[[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one
CID 70737453
1-[[1-[2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-yl]methyl]piperidin-2-one
CID 111496583
1-[[1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one
CID 14554108
1-methyl-4-[1-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]ethyl]piperazine
CID 70779398

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one (CID 70773529) is 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one is CSc1ccccc1CN1CCC(CN2CCCC2=O)CC1.
What is the InChIKey of 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is WYGGXUOFZHTQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-22-17-6-3-2-5-16(17)14-19-11-8-15(9-12-19)13-20-10-4-7-18(20)21/h2-3,5-6,15H,4,7-14H2,1H3.
What are the key properties of 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 318.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 70773529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).