2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide

C21H17N5O6S — CID 42901724

About 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide (PubChem CID 42901724) has the molecular formula C21H17N5O6S and a molecular weight of 467.46 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
• PubChem CID: 42901724
• Molecular Formula: C21H17N5O6S
• Molecular Weight: 467.46 g/mol
• Exact Mass: 467.09
• IUPAC Name: 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
• SMILES: CC1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)C1=O
• InChI: InChI=1S/C21H17N5O6S/c1-21(13-5-3-2-4-6-13)18(28)26(19(29)22-21)25-16(27)10-33-20-24-23-17(32-20)12-7-8-14-15(9-12)31-11-30-14/h2-9H,10-11H2,1H3,(H,22,29)(H,25,27)
• InChIKey: XZPQPKSFYPBICL-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 135.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.46
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide?

The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide (CID 42901724) is 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide.

What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide?

The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide is CC1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)C1=O.

What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide?

The InChIKey is XZPQPKSFYPBICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O6S/c1-21(13-5-3-2-4-6-13)18(28)26(19(29)22-21)25-16(27)10-33-20-24-23-17(32-20)12-7-8-14-15(9-12)31-11-30-14/h2-9H,10-11H2,1H3,(H,22,29)(H,25,27).

What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide?

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide has a molecular weight of 467.46 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide is sourced from PubChem (CID 42901724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).