ethyl 2-[1-(4-fluorophenyl)-1,3-dioxo-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propan-2-yl]-1,3-thiazole-4-carboxylate

C28H27FN2O6S — CID 69178905

About ethyl 2-[1-(4-fluorophenyl)-1,3-dioxo-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propan-2-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[1-(4-fluorophenyl)-1,3-dioxo-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propan-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 69178905) has the molecular formula C28H27FN2O6S and a molecular weight of 538.60 g/mol. Its IUPAC name is ethyl 2-[1-(4-fluorophenyl)-1,3-dioxo-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propan-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[1-(4-fluorophenyl)-1,3-dioxo-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propan-2-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 69178905
• Molecular Formula: C28H27FN2O6S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.16
• IUPAC Name: ethyl 2-[1-(4-fluorophenyl)-1,3-dioxo-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propan-2-yl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1csc(C(C(=O)c2ccc(F)cc2)C(=O)C2CCN(C(=O)OCc3ccccc3)CC2)n1
• InChI: InChI=1S/C28H27FN2O6S/c1-2-36-27(34)22-17-38-26(30-22)23(24(32)19-8-10-21(29)11-9-19)25(33)20-12-14-31(15-13-20)28(35)37-16-18-6-4-3-5-7-18/h3-11,17,20,23H,2,12-16H2,1H3
• InChIKey: GIVLPZSXCXIHEB-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 102.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-fluorophenyl)-1,3-dioxo-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propan-2-yl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[1-(4-fluorophenyl)-1,3-dioxo-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propan-2-yl]-1,3-thiazole-4-carboxylate (CID 69178905) is ethyl 2-[1-(4-fluorophenyl)-1,3-dioxo-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propan-2-yl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[1-(4-fluorophenyl)-1,3-dioxo-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propan-2-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[1-(4-fluorophenyl)-1,3-dioxo-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propan-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C(C(=O)c2ccc(F)cc2)C(=O)C2CCN(C(=O)OCc3ccccc3)CC2)n1.

What is the InChIKey of ethyl 2-[1-(4-fluorophenyl)-1,3-dioxo-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propan-2-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is GIVLPZSXCXIHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O6S/c1-2-36-27(34)22-17-38-26(30-22)23(24(32)19-8-10-21(29)11-9-19)25(33)20-12-14-31(15-13-20)28(35)37-16-18-6-4-3-5-7-18/h3-11,17,20,23H,2,12-16H2,1H3.

What are the key properties of ethyl 2-[1-(4-fluorophenyl)-1,3-dioxo-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propan-2-yl]-1,3-thiazole-4-carboxylate?

ethyl 2-[1-(4-fluorophenyl)-1,3-dioxo-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propan-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 538.60 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-(4-fluorophenyl)-1,3-dioxo-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propan-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 69178905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).