8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one

C17H22N2O2S — CID 50980812

IUPAC8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCc1ccccc1SCC(=O)N1CCC2(CC1)CNC(=O)C2
InChIInChI=1S/C17H22N2O2S/c1-13-4-2-3-5-14(13)22-11-16(21)19-8-6-17(7-9-19)10-15(20)18-12-17/h2-5H,6-12H2,1H3,(H,18,20)
InChIKeyBFGGWFGWMKYROI-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.22
Rot. Bonds3

About 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one

8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 50980812) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one
PubChem CID50980812
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one
SMILESCc1ccccc1SCC(=O)N1CCC2(CC1)CNC(=O)C2
InChIInChI=1S/C17H22N2O2S/c1-13-4-2-3-5-14(13)22-11-16(21)19-8-6-17(7-9-19)10-15(20)18-12-17/h2-5H,6-12H2,1H3,(H,18,20)
InChIKeyBFGGWFGWMKYROI-UHFFFAOYSA-N
XLogP2.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(8-Methyl-8-azabicyclo[3.2.1]oct-3-yl)-2-((4-methylphenyl)sulfanyl)acetamide
CID 557617
1-[2-(4-Methylphenyl)sulfanylacetyl]piperidine-4-carboxamide
CID 886822
2-((4-tert-Butylphenyl)sulfanyl)-N-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)acetamide
CID 557618
1-[2-(4-Methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 2947690
1-(3-p-Tolylsulfanyl-propionyl)-piperidine-4-carboxylic acid amide
CID 649130
N-[(3-methylsulfanylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
CID 24791517
N-methyl-2-[(3R,4R)-4-(methylsulfanylmethyl)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]acetamide
CID 46902745
3-methyl-1-[2-(4-methylphenyl)sulfonylethyl]-N-propylpyrrolidine-3-carboxamide
CID 46943440
(3R,5S)-5-({4-[(2-methylphenyl)thio]piperidin-1-yl}carbonyl)pyrrolidin-3-amine
CID 56707569
(1R*,5S*,6r)-6-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)-3-azabicyclo[3.1.0]hexane
CID 70752966
N-(4-{4-[(3-methylphenyl)thio]-1-piperidinyl}-4-oxobutyl)acetamide
CID 70778225
4-[4-(2-Methylphenyl)sulfanylpiperidine-1-carbonyl]imidazolidin-2-one
CID 70786798

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one (CID 50980812) is 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one is Cc1ccccc1SCC(=O)N1CCC2(CC1)CNC(=O)C2.
What is the InChIKey of 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is BFGGWFGWMKYROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-13-4-2-3-5-14(13)22-11-16(21)19-8-6-17(7-9-19)10-15(20)18-12-17/h2-5H,6-12H2,1H3,(H,18,20).
What are the key properties of 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one?
8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 318.44 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-methylphenyl)sulfanylacetyl]-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 50980812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).