2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]-N-methyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C22H27N3O5S — CID 11698011

About 2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]-N-methyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]-N-methyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 11698011) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]-N-methyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]-N-methyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
• PubChem CID: 11698011
• Molecular Formula: C22H27N3O5S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.17
• IUPAC Name: 2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]-N-methyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
• SMILES: COc1ccc([C@@H]2CC(=O)N(CC(=O)N(C)c3nc(C)cs3)C2)cc1O[C@@H]1CCOC1
• InChI: InChI=1S/C22H27N3O5S/c1-14-13-31-22(23-14)24(2)21(27)11-25-10-16(9-20(25)26)15-4-5-18(28-3)19(8-15)30-17-6-7-29-12-17/h4-5,8,13,16-17H,6-7,9-12H2,1-3H3/t16-,17-/m1/s1
• InChIKey: VETNYWXKKPRSDL-IAGOWNOFSA-N
• XLogP: 2.61
• TPSA: 81.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]-N-methyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]-N-methyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 11698011) is 2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]-N-methyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]-N-methyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]-N-methyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide is COc1ccc([C@@H]2CC(=O)N(CC(=O)N(C)c3nc(C)cs3)C2)cc1O[C@@H]1CCOC1.

What is the InChIKey of 2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]-N-methyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?

The InChIKey is VETNYWXKKPRSDL-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-14-13-31-22(23-14)24(2)21(27)11-25-10-16(9-20(25)26)15-4-5-18(28-3)19(8-15)30-17-6-7-29-12-17/h4-5,8,13,16-17H,6-7,9-12H2,1-3H3/t16-,17-/m1/s1.

What are the key properties of 2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]-N-methyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide?

2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]-N-methyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 445.54 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-2-oxopyrrolidin-1-yl]-N-methyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 11698011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).