2-[(6-ethyl-7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C22H27N5O2S2 — CID 53205772

About 2-[(6-ethyl-7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[(6-ethyl-7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 53205772) has the molecular formula C22H27N5O2S2 and a molecular weight of 457.63 g/mol. Its IUPAC name is 2-[(6-ethyl-7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(6-ethyl-7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 53205772
• Molecular Formula: C22H27N5O2S2
• Molecular Weight: 457.63 g/mol
• Exact Mass: 457.16
• IUPAC Name: 2-[(6-ethyl-7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nc2nc(N3CCCC3)sc2c1=O
• InChI: InChI=1S/C22H27N5O2S2/c1-4-27-20(29)18-19(24-21(31-18)26-11-5-6-12-26)25-22(27)30-13-17(28)23-16-9-7-15(8-10-16)14(2)3/h7-10,14H,4-6,11-13H2,1-3H3,(H,23,28)
• InChIKey: OKOIKJIUHULMQF-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.63
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethyl-7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[(6-ethyl-7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 53205772) is 2-[(6-ethyl-7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[(6-ethyl-7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[(6-ethyl-7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nc2nc(N3CCCC3)sc2c1=O.

What is the InChIKey of 2-[(6-ethyl-7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is OKOIKJIUHULMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S2/c1-4-27-20(29)18-19(24-21(31-18)26-11-5-6-12-26)25-22(27)30-13-17(28)23-16-9-7-15(8-10-16)14(2)3/h7-10,14H,4-6,11-13H2,1-3H3,(H,23,28).

What are the key properties of 2-[(6-ethyl-7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?

2-[(6-ethyl-7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 457.63 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-ethyl-7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 53205772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).