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

C27H32ClN3O6S — CID 98355727

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

2-methoxyethyl (5S)-5-(3-chlorophenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98355727) has the molecular formula C27H32ClN3O6S and a molecular weight of 562.09 g/mol. Its IUPAC name is 2-methoxyethyl (5S)-5-(3-chlorophenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (5S)-5-(3-chlorophenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98355727
• Molecular Formula: C27H32ClN3O6S
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.17
• IUPAC Name: 2-methoxyethyl (5S)-5-(3-chlorophenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OCCOC)[C@H](c4cccc(Cl)c4)N23)C1
• InChI: InChI=1S/C27H32ClN3O6S/c1-4-36-25(33)19-8-6-10-30(15-19)22(32)14-21-16-38-27-29-17(2)23(26(34)37-12-11-35-3)24(31(21)27)18-7-5-9-20(28)13-18/h5,7,9,13,16,19,24H,4,6,8,10-12,14-15H2,1-3H3/t19-,24-/m0/s1
• InChIKey: KPXSYBDJGPNJJU-CYFREDJKSA-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 (5S)-5-(3-chlorophenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl (5S)-5-(3-chlorophenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98355727) is 2-methoxyethyl (5S)-5-(3-chlorophenyl)-3-[2-[(3S)-3-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 (5S)-5-(3-chlorophenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl (5S)-5-(3-chlorophenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OCCOC)[C@H](c4cccc(Cl)c4)N23)C1.

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

The InChIKey is KPXSYBDJGPNJJU-CYFREDJKSA-N. The full InChI is InChI=1S/C27H32ClN3O6S/c1-4-36-25(33)19-8-6-10-30(15-19)22(32)14-21-16-38-27-29-17(2)23(26(34)37-12-11-35-3)24(31(21)27)18-7-5-9-20(28)13-18/h5,7,9,13,16,19,24H,4,6,8,10-12,14-15H2,1-3H3/t19-,24-/m0/s1.

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

2-methoxyethyl (5S)-5-(3-chlorophenyl)-3-[2-[(3S)-3-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 (5S)-5-(3-chlorophenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98355727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).