1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone

C24H28N2O5S — CID 3568623

About 1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone

1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone (PubChem CID 3568623) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is 1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone.

Molecular Properties

• Compound Name: 1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone
• PubChem CID: 3568623
• Molecular Formula: C24H28N2O5S
• Molecular Weight: 456.56 g/mol
• Exact Mass: 456.17
• IUPAC Name: 1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone
• SMILES: COc1cc(OC)cc(C(=O)N2CCC3(CC2)SCCN3C(=O)COc2ccccc2)c1
• InChI: InChI=1S/C24H28N2O5S/c1-29-20-14-18(15-21(16-20)30-2)23(28)25-10-8-24(9-11-25)26(12-13-32-24)22(27)17-31-19-6-4-3-5-7-19/h3-7,14-16H,8-13,17H2,1-2H3
• InChIKey: WDGIWJYRCQHNGG-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.56
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone?

The IUPAC name of 1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone (CID 3568623) is 1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone.

What is the SMILES notation for 1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone?

The canonical SMILES for 1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone is COc1cc(OC)cc(C(=O)N2CCC3(CC2)SCCN3C(=O)COc2ccccc2)c1.

What is the InChIKey of 1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone?

The InChIKey is WDGIWJYRCQHNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-29-20-14-18(15-21(16-20)30-2)23(28)25-10-8-24(9-11-25)26(12-13-32-24)22(27)17-31-19-6-4-3-5-7-19/h3-7,14-16H,8-13,17H2,1-2H3.

What are the key properties of 1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone?

1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone has a molecular weight of 456.56 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-phenoxyethanone is sourced from PubChem (CID 3568623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).