[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C20H24BrN3O5S — CID 47094005

About [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 47094005) has the molecular formula C20H24BrN3O5S and a molecular weight of 498.40 g/mol. Its IUPAC name is [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

• Compound Name: [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
• PubChem CID: 47094005
• Molecular Formula: C20H24BrN3O5S
• Molecular Weight: 498.40 g/mol
• Exact Mass: 497.06
• IUPAC Name: [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
• SMILES: Cc1cc(SCC(=O)OCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c(C)cc1Br
• InChI: InChI=1S/C20H24BrN3O5S/c1-12-9-15(13(2)8-14(12)21)30-11-17(26)29-10-16(25)23-24-18(27)20(22-19(24)28)6-4-3-5-7-20/h8-9H,3-7,10-11H2,1-2H3,(H,22,28)(H,23,25)
• InChIKey: ODBAVRDLQLNBSY-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.40
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?

The IUPAC name of [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 47094005) is [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

What is the SMILES notation for [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?

The canonical SMILES for [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is Cc1cc(SCC(=O)OCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c(C)cc1Br.

What is the InChIKey of [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?

The InChIKey is ODBAVRDLQLNBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O5S/c1-12-9-15(13(2)8-14(12)21)30-11-17(26)29-10-16(25)23-24-18(27)20(22-19(24)28)6-4-3-5-7-20/h8-9H,3-7,10-11H2,1-2H3,(H,22,28)(H,23,25).

What are the key properties of [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?

[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 498.40 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 47094005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).