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

C27H32ClN3O6S — CID 42828765

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

2-methoxyethyl 5-(3-chlorophenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42828765) has the molecular formula C27H32ClN3O6S and a molecular weight of 562.09 g/mol. Its IUPAC name is 2-methoxyethyl 5-(3-chlorophenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-(3-chlorophenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42828765
• Molecular Formula: C27H32ClN3O6S
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.17
• IUPAC Name: 2-methoxyethyl 5-(3-chlorophenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OCCOC)C(c4cccc(Cl)c4)N23)CC1
• InChI: InChI=1S/C27H32ClN3O6S/c1-4-36-25(33)18-8-10-30(11-9-18)22(32)15-21-16-38-27-29-17(2)23(26(34)37-13-12-35-3)24(31(21)27)19-6-5-7-20(28)14-19/h5-7,14,16,18,24H,4,8-13,15H2,1-3H3
• InChIKey: HSVPOABSPWQBOV-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 97.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 5-(3-chlorophenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42828765) is 2-methoxyethyl 5-(3-chlorophenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 5-(3-chlorophenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1CCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OCCOC)C(c4cccc(Cl)c4)N23)CC1.

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

The InChIKey is HSVPOABSPWQBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O6S/c1-4-36-25(33)18-8-10-30(11-9-18)22(32)15-21-16-38-27-29-17(2)23(26(34)37-13-12-35-3)24(31(21)27)19-6-5-7-20(28)14-19/h5-7,14,16,18,24H,4,8-13,15H2,1-3H3.

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

2-methoxyethyl 5-(3-chlorophenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 562.09 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-(3-chlorophenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42828765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).