2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide

C22H27N3O6S — CID 41208552

About 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide

2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide (PubChem CID 41208552) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
• PubChem CID: 41208552
• Molecular Formula: C22H27N3O6S
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.16
• IUPAC Name: 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
• SMILES: CC(C)CN(C(=O)CN1C(=O)N[C@@](C)(c2cc3ccccc3o2)C1=O)[C@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C22H27N3O6S/c1-14(2)11-24(16-8-9-32(29,30)13-16)19(26)12-25-20(27)22(3,23-21(25)28)18-10-15-6-4-5-7-17(15)31-18/h4-7,10,14,16H,8-9,11-13H2,1-3H3,(H,23,28)/t16-,22-/m0/s1
• InChIKey: YHUYFEHKVPVRHH-AOMKIAJQSA-N
• XLogP: 1.87
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
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-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?

The IUPAC name of 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide (CID 41208552) is 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide.

What is the SMILES notation for 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?

The canonical SMILES for 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide is CC(C)CN(C(=O)CN1C(=O)N[C@@](C)(c2cc3ccccc3o2)C1=O)[C@H]1CCS(=O)(=O)C1.

What is the InChIKey of 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?

The InChIKey is YHUYFEHKVPVRHH-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-14(2)11-24(16-8-9-32(29,30)13-16)19(26)12-25-20(27)22(3,23-21(25)28)18-10-15-6-4-5-7-17(15)31-18/h4-7,10,14,16H,8-9,11-13H2,1-3H3,(H,23,28)/t16-,22-/m0/s1.

What are the key properties of 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?

2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 461.54 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 41208552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).