(5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione

C21H21N3O4S — CID 41023001

About (5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione

(5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione (PubChem CID 41023001) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 41023001
• Molecular Formula: C21H21N3O4S
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.13
• IUPAC Name: (5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione
• SMILES: COc1ccc(CC[C@]2(C)NC(=O)N(Cc3coc(-c4cccs4)n3)C2=O)cc1
• InChI: InChI=1S/C21H21N3O4S/c1-21(10-9-14-5-7-16(27-2)8-6-14)19(25)24(20(26)23-21)12-15-13-28-18(22-15)17-4-3-11-29-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,26)/t21-/m0/s1
• InChIKey: OCJUILRKTJRGBZ-NRFANRHFSA-N
• XLogP: 3.86
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	3.86
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 (5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione (CID 41023001) is (5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione is COc1ccc(CC[C@]2(C)NC(=O)N(Cc3coc(-c4cccs4)n3)C2=O)cc1.

What is the InChIKey of (5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is OCJUILRKTJRGBZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-21(10-9-14-5-7-16(27-2)8-6-14)19(25)24(20(26)23-21)12-15-13-28-18(22-15)17-4-3-11-29-17/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,26)/t21-/m0/s1.

What are the key properties of (5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione?

(5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 411.48 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 41023001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).