ethyl 1-[2-[6-(diethylcarbamoyl)-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate

C28H35FN4O4S — CID 42828699

About ethyl 1-[2-[6-(diethylcarbamoyl)-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[6-(diethylcarbamoyl)-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate (PubChem CID 42828699) has the molecular formula C28H35FN4O4S and a molecular weight of 542.68 g/mol. Its IUPAC name is ethyl 1-[2-[6-(diethylcarbamoyl)-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[6-(diethylcarbamoyl)-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate
• PubChem CID: 42828699
• Molecular Formula: C28H35FN4O4S
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.24
• IUPAC Name: ethyl 1-[2-[6-(diethylcarbamoyl)-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)N(CC)CC)C(c4ccc(F)cc4)N23)C1
• InChI: InChI=1S/C28H35FN4O4S/c1-5-31(6-2)26(35)24-18(4)30-28-33(25(24)19-10-12-21(29)13-11-19)22(17-38-28)15-23(34)32-14-8-9-20(16-32)27(36)37-7-3/h10-13,17,20,25H,5-9,14-16H2,1-4H3
• InChIKey: FNVKGLKKFMDGIR-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 82.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[6-(diethylcarbamoyl)-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[2-[6-(diethylcarbamoyl)-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate (CID 42828699) is ethyl 1-[2-[6-(diethylcarbamoyl)-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[2-[6-(diethylcarbamoyl)-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[2-[6-(diethylcarbamoyl)-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)N(CC)CC)C(c4ccc(F)cc4)N23)C1.

What is the InChIKey of ethyl 1-[2-[6-(diethylcarbamoyl)-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate?

The InChIKey is FNVKGLKKFMDGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O4S/c1-5-31(6-2)26(35)24-18(4)30-28-33(25(24)19-10-12-21(29)13-11-19)22(17-38-28)15-23(34)32-14-8-9-20(16-32)27(36)37-7-3/h10-13,17,20,25H,5-9,14-16H2,1-4H3.

What are the key properties of ethyl 1-[2-[6-(diethylcarbamoyl)-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate?

ethyl 1-[2-[6-(diethylcarbamoyl)-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 542.68 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[6-(diethylcarbamoyl)-5-(4-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 42828699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).