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

C21H24ClN5O2S2 — CID 53205879

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

N-[(4-chlorophenyl)methyl]-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (PubChem CID 53205879) has the molecular formula C21H24ClN5O2S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
• PubChem CID: 53205879
• Molecular Formula: C21H24ClN5O2S2
• Molecular Weight: 478.04 g/mol
• Exact Mass: 477.11
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
• SMILES: CC(C)n1c(SCC(=O)NCc2ccc(Cl)cc2)nc2nc(N3CCCC3)sc2c1=O
• InChI: InChI=1S/C21H24ClN5O2S2/c1-13(2)27-19(29)17-18(24-20(31-17)26-9-3-4-10-26)25-21(27)30-12-16(28)23-11-14-5-7-15(22)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3,(H,23,28)
• InChIKey: OBUIFBRGRZYCOL-UHFFFAOYSA-N
• XLogP: 4.10
• 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	478.04
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide (CID 53205879) is N-[(4-chlorophenyl)methyl]-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is CC(C)n1c(SCC(=O)NCc2ccc(Cl)cc2)nc2nc(N3CCCC3)sc2c1=O.

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

The InChIKey is OBUIFBRGRZYCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2S2/c1-13(2)27-19(29)17-18(24-20(31-17)26-9-3-4-10-26)25-21(27)30-12-16(28)23-11-14-5-7-15(22)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3,(H,23,28).

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

N-[(4-chlorophenyl)methyl]-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide has a molecular weight of 478.04 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[(7-oxo-6-propan-2-yl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 53205879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).