2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide

C21H27N3O7S — CID 24562049

About 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide

2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide (PubChem CID 24562049) has the molecular formula C21H27N3O7S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
• PubChem CID: 24562049
• Molecular Formula: C21H27N3O7S
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.16
• IUPAC Name: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
• SMILES: CCCN(C(=O)CN1C(=O)NC(C)(c2ccc3c(c2)OCCO3)C1=O)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C21H27N3O7S/c1-3-7-23(15-6-10-32(28,29)13-15)18(25)12-24-19(26)21(2,22-20(24)27)14-4-5-16-17(11-14)31-9-8-30-16/h4-5,11,15H,3,6-10,12-13H2,1-2H3,(H,22,27)
• InChIKey: CAWICNJROHYFKY-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?

The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide (CID 24562049) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide.

What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?

The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide is CCCN(C(=O)CN1C(=O)NC(C)(c2ccc3c(c2)OCCO3)C1=O)C1CCS(=O)(=O)C1.

What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?

The InChIKey is CAWICNJROHYFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7S/c1-3-7-23(15-6-10-32(28,29)13-15)18(25)12-24-19(26)21(2,22-20(24)27)14-4-5-16-17(11-14)31-9-8-30-16/h4-5,11,15H,3,6-10,12-13H2,1-2H3,(H,22,27).

What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide?

2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide has a molecular weight of 465.53 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide is sourced from PubChem (CID 24562049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).