2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide

C23H22N4O5S — CID 41013695

About 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide

2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide (PubChem CID 41013695) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
• PubChem CID: 41013695
• Molecular Formula: C23H22N4O5S
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.13
• IUPAC Name: 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
• SMILES: C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C23H22N4O5S/c1-13(20-24-15-6-4-5-7-18(15)33-20)26(3)19(28)11-27-21(29)23(2,25-22(27)30)14-8-9-16-17(10-14)32-12-31-16/h4-10,13H,11-12H2,1-3H3,(H,25,30)/t13-,23+/m1/s1
• InChIKey: PRHXCXDRKSOXCE-ZLOXQWCVSA-N
• XLogP: 3.01
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	3.01
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-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide?

The IUPAC name of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide (CID 41013695) is 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide.

What is the SMILES notation for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide?

The canonical SMILES for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide is C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide?

The InChIKey is PRHXCXDRKSOXCE-ZLOXQWCVSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-13(20-24-15-6-4-5-7-18(15)33-20)26(3)19(28)11-27-21(29)23(2,25-22(27)30)14-8-9-16-17(10-14)32-12-31-16/h4-10,13H,11-12H2,1-3H3,(H,25,30)/t13-,23+/m1/s1.

What are the key properties of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide?

2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide has a molecular weight of 466.52 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide is sourced from PubChem (CID 41013695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).