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

C24H26N2O6S — CID 4527447

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

1,3-benzodioxol-5-yl-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone (PubChem CID 4527447) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-yl-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
• PubChem CID: 4527447
• Molecular Formula: C24H26N2O6S
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.15
• IUPAC Name: 1,3-benzodioxol-5-yl-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
• SMILES: COc1cc(OC)cc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C24H26N2O6S/c1-29-18-11-17(12-19(14-18)30-2)22(27)25-7-5-24(6-8-25)26(9-10-33-24)23(28)16-3-4-20-21(13-16)32-15-31-20/h3-4,11-14H,5-10,15H2,1-2H3
• InChIKey: MADKSNVRYHPKAW-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1,3-benzodioxol-5-yl-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone (CID 4527447) is 1,3-benzodioxol-5-yl-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone.

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

The canonical SMILES for 1,3-benzodioxol-5-yl-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone is COc1cc(OC)cc(C(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc3c(c2)OCO3)c1.

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

The InChIKey is MADKSNVRYHPKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-29-18-11-17(12-19(14-18)30-2)22(27)25-7-5-24(6-8-25)26(9-10-33-24)23(28)16-3-4-20-21(13-16)32-15-31-20/h3-4,11-14H,5-10,15H2,1-2H3.

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

1,3-benzodioxol-5-yl-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone has a molecular weight of 470.55 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-yl-[8-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone is sourced from PubChem (CID 4527447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).