4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one

C22H32N2O3S — CID 46112894

IUPAC4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCCCCCCCC(=O)N1CCC2(CC1)SCC(=O)N2c1ccc(OC)cc1
InChIInChI=1S/C22H32N2O3S/c1-3-4-5-6-7-8-20(25)23-15-13-22(14-16-23)24(21(26)17-28-22)18-9-11-19(27-2)12-10-18/h9-12H,3-8,13-17H2,1-2H3
InChIKeyGATDRSCMQHFYRJ-UHFFFAOYSA-N
MW404.58 g/mol
LogP4.45
Rot. Bonds8

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

4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 46112894) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID46112894
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCCCCCCCC(=O)N1CCC2(CC1)SCC(=O)N2c1ccc(OC)cc1
InChIInChI=1S/C22H32N2O3S/c1-3-4-5-6-7-8-20(25)23-15-13-22(14-16-23)24(21(26)17-28-22)18-9-11-19(27-2)12-10-18/h9-12H,3-8,13-17H2,1-2H3
InChIKeyGATDRSCMQHFYRJ-UHFFFAOYSA-N
XLogP4.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylphenyl)-8-nonanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46113005
4-(3-methoxyphenyl)-8-pentanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 42882861
4-(4-methoxyphenyl)-8-methyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 134126334
N-(4-ethylphenyl)-4-(4-methoxyphenyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42882941
8-ethylsulfonyl-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46113243
4-(4-methoxyphenyl)-8-(naphthalene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112907
8-(2-chloro-2-phenylacetyl)-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112912
8-(3,3-dimethylbutanoyl)-4-(3-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 42882872
4-(4-methoxyphenyl)-8-(2-methylbutan-2-yl)-1-thia-4-azaspiro[4.5]decan-3-one
CID 957256
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one (CID 46112894) is 4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one is CCCCCCCC(=O)N1CCC2(CC1)SCC(=O)N2c1ccc(OC)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is GATDRSCMQHFYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-3-4-5-6-7-8-20(25)23-15-13-22(14-16-23)24(21(26)17-28-22)18-9-11-19(27-2)12-10-18/h9-12H,3-8,13-17H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one?
4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 404.58 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-8-octanoyl-1-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 46112894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).