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

C21H22N2O5S — CID 91923811

IUPAC8-(4-methoxybenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOc1ccc(C(=O)N2CCC3(CC2)N(c2ccccc2)C(=O)CS3(=O)=O)cc1
InChIInChI=1S/C21H22N2O5S/c1-28-18-9-7-16(8-10-18)20(25)22-13-11-21(12-14-22)23(17-5-3-2-4-6-17)19(24)15-29(21,26)27/h2-10H,11-15H2,1H3
InChIKeyPAVDZQXHCCHYPC-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.09
Rot. Bonds3

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

8-(4-methoxybenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91923811) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 8-(4-methoxybenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(4-methoxybenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91923811
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name8-(4-methoxybenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOc1ccc(C(=O)N2CCC3(CC2)N(c2ccccc2)C(=O)CS3(=O)=O)cc1
InChIInChI=1S/C21H22N2O5S/c1-28-18-9-7-16(8-10-18)20(25)22-13-11-21(12-14-22)23(17-5-3-2-4-6-17)19(24)15-29(21,26)27/h2-10H,11-15H2,1H3
InChIKeyPAVDZQXHCCHYPC-UHFFFAOYSA-N
XLogP2.09
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-(4-methoxybenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one with MolForge

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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-(2,4-dimethylbenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923815
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
8-[2-(2-methylphenyl)acetyl]-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923824
8-(4-ethoxybenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923759
1-(4-methoxybenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 22240655
1-(4-methoxybenzoyl)-4-phenyl-1,4-diazepan-5-one
CID 110873914
8-(4-fluorobenzoyl)-4-methyl-1,1-dioxo-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
CID 91923748
4-(4-methoxyphenyl)-8-(naphthalene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 46112907
3-benzyl-8-(4-methoxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 16812524
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
1-(4-methoxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982451

Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxybenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(4-methoxybenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91923811) is 8-(4-methoxybenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(4-methoxybenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(4-methoxybenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is COc1ccc(C(=O)N2CCC3(CC2)N(c2ccccc2)C(=O)CS3(=O)=O)cc1.
What is the InChIKey of 8-(4-methoxybenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is PAVDZQXHCCHYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-28-18-9-7-16(8-10-18)20(25)22-13-11-21(12-14-22)23(17-5-3-2-4-6-17)19(24)15-29(21,26)27/h2-10H,11-15H2,1H3.
What are the key properties of 8-(4-methoxybenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
8-(4-methoxybenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 414.48 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxybenzoyl)-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91923811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).