8-(2,4-dimethylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

C22H24N2O4S — CID 91923815

IUPAC8-(2,4-dimethylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)N(c2ccccc2)C(=O)CS3(=O)=O)c(C)c1
InChIInChI=1S/C22H24N2O4S/c1-16-8-9-19(17(2)14-16)21(26)23-12-10-22(11-13-23)24(18-6-4-3-5-7-18)20(25)15-29(22,27)28/h3-9,14H,10-13,15H2,1-2H3
InChIKeyIONJBGUEVPWJIC-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.70
Rot. Bonds2

About 8-(2,4-dimethylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

8-(2,4-dimethylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91923815) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 8-(2,4-dimethylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(2,4-dimethylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91923815
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name8-(2,4-dimethylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCc1ccc(C(=O)N2CCC3(CC2)N(c2ccccc2)C(=O)CS3(=O)=O)c(C)c1
InChIInChI=1S/C22H24N2O4S/c1-16-8-9-19(17(2)14-16)21(26)23-12-10-22(11-13-23)24(18-6-4-3-5-7-18)20(25)15-29(22,27)28/h3-9,14H,10-13,15H2,1-2H3
InChIKeyIONJBGUEVPWJIC-UHFFFAOYSA-N
XLogP2.70
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(4-methylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91911654
8-(4-methoxybenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923811
8-[2-(2-methylphenyl)acetyl]-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923824
8-(2-chloropropanoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 146072768
(2,4-dimethylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 925313
(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
1-(2,4-dimethylbenzoyl)piperidin-4-one
CID 24709834
(2,4-dimethylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18120424
6-(2,4-dimethylbenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174873
(2,4-dimethylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 925290
1'-(2,4-dimethylbenzoyl)-2-[(4-methylphenyl)methyl]spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131685438
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 98523636

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dimethylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(2,4-dimethylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91923815) is 8-(2,4-dimethylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(2,4-dimethylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(2,4-dimethylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is Cc1ccc(C(=O)N2CCC3(CC2)N(c2ccccc2)C(=O)CS3(=O)=O)c(C)c1.
What is the InChIKey of 8-(2,4-dimethylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is IONJBGUEVPWJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-16-8-9-19(17(2)14-16)21(26)23-12-10-22(11-13-23)24(18-6-4-3-5-7-18)20(25)15-29(22,27)28/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 8-(2,4-dimethylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
8-(2,4-dimethylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 412.51 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dimethylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91923815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).