2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

C22H29N3O5S — CID 20860090

About 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (PubChem CID 20860090) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• PubChem CID: 20860090
• Molecular Formula: C22H29N3O5S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.18
• IUPAC Name: 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• SMILES: COc1ccc(-c2nc(CSCC(=O)NCCCN3CCCC3=O)c(C)o2)cc1OC
• InChI: InChI=1S/C22H29N3O5S/c1-15-17(24-22(30-15)16-7-8-18(28-2)19(12-16)29-3)13-31-14-20(26)23-9-5-11-25-10-4-6-21(25)27/h7-8,12H,4-6,9-11,13-14H2,1-3H3,(H,23,26)
• InChIKey: ZPKMHLUBXQCQRI-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?

The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide (CID 20860090) is 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide.

What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?

The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is COc1ccc(-c2nc(CSCC(=O)NCCCN3CCCC3=O)c(C)o2)cc1OC.

What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?

The InChIKey is ZPKMHLUBXQCQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-15-17(24-22(30-15)16-7-8-18(28-2)19(12-16)29-3)13-31-14-20(26)23-9-5-11-25-10-4-6-21(25)27/h7-8,12H,4-6,9-11,13-14H2,1-3H3,(H,23,26).

What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide?

2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide has a molecular weight of 447.56 g/mol, XLogP of 3.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide is sourced from PubChem (CID 20860090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).