2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide

C20H21N3O5S — CID 9064493

About 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide

2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 9064493) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
• PubChem CID: 9064493
• Molecular Formula: C20H21N3O5S
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.12
• IUPAC Name: 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
• SMILES: C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NCCc2cccs2)C1=O
• InChI: InChI=1S/C20H21N3O5S/c1-20(10-13-4-5-15-16(9-13)28-12-27-15)18(25)23(19(26)22-20)11-17(24)21-7-6-14-3-2-8-29-14/h2-5,8-9H,6-7,10-12H2,1H3,(H,21,24)(H,22,26)/t20-/m0/s1
• InChIKey: ICAMSJVJOZUICY-FQEVSTJZSA-N
• XLogP: 1.69
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
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-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide?

The IUPAC name of 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide (CID 9064493) is 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide.

What is the SMILES notation for 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide?

The canonical SMILES for 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide is C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NCCc2cccs2)C1=O.

What is the InChIKey of 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide?

The InChIKey is ICAMSJVJOZUICY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-20(10-13-4-5-15-16(9-13)28-12-27-15)18(25)23(19(26)22-20)11-17(24)21-7-6-14-3-2-8-29-14/h2-5,8-9H,6-7,10-12H2,1H3,(H,21,24)(H,22,26)/t20-/m0/s1.

What are the key properties of 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide?

2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 415.47 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 9064493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).