1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

C22H27ClN6O2S — CID 50942152

About 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 50942152) has the molecular formula C22H27ClN6O2S and a molecular weight of 475.02 g/mol. Its IUPAC name is 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
• PubChem CID: 50942152
• Molecular Formula: C22H27ClN6O2S
• Molecular Weight: 475.02 g/mol
• Exact Mass: 474.16
• IUPAC Name: 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
• SMILES: CCCCCc1nc2c(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc(N)nc2s1
• InChI: InChI=1S/C22H27ClN6O2S/c1-2-3-4-5-17-25-19-20(26-22(24)27-21(19)32-17)29-12-10-28(11-13-29)18(30)14-31-16-8-6-15(23)7-9-16/h6-9H,2-5,10-14H2,1H3,(H2,24,26,27)
• InChIKey: FFYIDMIDTRSYCM-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.02
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?

The IUPAC name of 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 50942152) is 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

What is the SMILES notation for 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?

The canonical SMILES for 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is CCCCCc1nc2c(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc(N)nc2s1.

What is the InChIKey of 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?

The InChIKey is FFYIDMIDTRSYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O2S/c1-2-3-4-5-17-25-19-20(26-22(24)27-21(19)32-17)29-12-10-28(11-13-29)18(30)14-31-16-8-6-15(23)7-9-16/h6-9H,2-5,10-14H2,1H3,(H2,24,26,27).

What are the key properties of 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?

1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 475.02 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 50942152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).