4-(4-methylphenyl)-8-nonanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one

C23H34N2O2S — CID 46113005

IUPAC4-(4-methylphenyl)-8-nonanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCCCCCCCCC(=O)N1CCC2(CC1)SCC(=O)N2c1ccc(C)cc1
InChIInChI=1S/C23H34N2O2S/c1-3-4-5-6-7-8-9-21(26)24-16-14-23(15-17-24)25(22(27)18-28-23)20-12-10-19(2)11-13-20/h10-13H,3-9,14-18H2,1-2H3
InChIKeyYALCLIYCIZGJPC-UHFFFAOYSA-N
MW402.60 g/mol
LogP5.14
Rot. Bonds8

About 4-(4-methylphenyl)-8-nonanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one

4-(4-methylphenyl)-8-nonanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 46113005) has the molecular formula C23H34N2O2S and a molecular weight of 402.60 g/mol. Its IUPAC name is 4-(4-methylphenyl)-8-nonanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-8-nonanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID46113005
Molecular FormulaC23H34N2O2S
Molecular Weight402.60 g/mol
Exact Mass402.23
IUPAC Name4-(4-methylphenyl)-8-nonanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCCCCCCCCC(=O)N1CCC2(CC1)SCC(=O)N2c1ccc(C)cc1
InChIInChI=1S/C23H34N2O2S/c1-3-4-5-6-7-8-9-21(26)24-16-14-23(15-17-24)25(22(27)18-28-23)20-12-10-19(2)11-13-20/h10-13H,3-9,14-18H2,1-2H3
InChIKeyYALCLIYCIZGJPC-UHFFFAOYSA-N
XLogP5.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.60
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112894
4-(3-methoxyphenyl)-8-pentanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 42882861
N,4-bis(4-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113187
4-(4-chlorophenyl)-8-(3,3-dimethylbutanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112815
4-(4-fluorophenyl)-8-(3-phenylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112861
4-(4-fluorophenyl)-8-[2-(4-fluorophenyl)acetyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112886
N-butyl-4-(3-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 46113145
N-(4-cyanophenyl)-4-(4-methylphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42882989
1-(4-methylphenyl)-3-[4-(4-octanoylpiperazin-1-yl)phenyl]urea
CID 3946205
1-(4-hydroxy-4-methylpiperidin-1-yl)nonan-1-one
CID 80707384
8-benzoyl-4-phenyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 42880770
1-[4-(2-methylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]heptan-1-one
CID 3636837

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-8-nonanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 4-(4-methylphenyl)-8-nonanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one (CID 46113005) is 4-(4-methylphenyl)-8-nonanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-(4-methylphenyl)-8-nonanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-(4-methylphenyl)-8-nonanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one is CCCCCCCCC(=O)N1CCC2(CC1)SCC(=O)N2c1ccc(C)cc1.
What is the InChIKey of 4-(4-methylphenyl)-8-nonanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is YALCLIYCIZGJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2S/c1-3-4-5-6-7-8-9-21(26)24-16-14-23(15-17-24)25(22(27)18-28-23)20-12-10-19(2)11-13-20/h10-13H,3-9,14-18H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)-8-nonanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one?
4-(4-methylphenyl)-8-nonanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 402.60 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-8-nonanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 46113005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).