2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H29ClN4O5S — CID 42828766

About 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42828766) has the molecular formula C25H29ClN4O5S and a molecular weight of 533.05 g/mol. Its IUPAC name is 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42828766
• Molecular Formula: C25H29ClN4O5S
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.15
• IUPAC Name: 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2C1c1cccc(Cl)c1
• InChI: InChI=1S/C25H29ClN4O5S/c1-16-22(24(33)35-12-11-34-3)23(18-5-4-6-19(26)13-18)30-20(15-36-25(30)27-16)14-21(32)29-9-7-28(8-10-29)17(2)31/h4-6,13,15,23H,7-12,14H2,1-3H3
• InChIKey: LBEQRTJZTYKBAV-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 91.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.05
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	0
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 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42828766) is 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2C1c1cccc(Cl)c1.

What is the InChIKey of 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is LBEQRTJZTYKBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O5S/c1-16-22(24(33)35-12-11-34-3)23(18-5-4-6-19(26)13-18)30-20(15-36-25(30)27-16)14-21(32)29-9-7-28(8-10-29)17(2)31/h4-6,13,15,23H,7-12,14H2,1-3H3.

What are the key properties of 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 533.05 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42828766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).