methyl (5R)-7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H23FN4O3S — CID 98372939

About methyl (5R)-7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98372939) has the molecular formula C24H23FN4O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is methyl (5R)-7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98372939
• Molecular Formula: C24H23FN4O3S
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.15
• IUPAC Name: methyl (5R)-7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2cccc(F)c2)N2C(CC(=O)NCc3ccncc3)=CSC2=N1
• InChI: InChI=1S/C24H23FN4O3S/c1-3-19-21(23(31)32-2)22(16-5-4-6-17(25)11-16)29-18(14-33-24(29)28-19)12-20(30)27-13-15-7-9-26-10-8-15/h4-11,14,22H,3,12-13H2,1-2H3,(H,27,30)/t22-/m1/s1
• InChIKey: MJHYCSSEKZGYQW-JOCHJYFZSA-N
• XLogP: 4.07
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5R)-7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98372939) is methyl (5R)-7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5R)-7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5R)-7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2cccc(F)c2)N2C(CC(=O)NCc3ccncc3)=CSC2=N1.

What is the InChIKey of methyl (5R)-7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MJHYCSSEKZGYQW-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23FN4O3S/c1-3-19-21(23(31)32-2)22(16-5-4-6-17(25)11-16)29-18(14-33-24(29)28-19)12-20(30)27-13-15-7-9-26-10-8-15/h4-11,14,22H,3,12-13H2,1-2H3,(H,27,30)/t22-/m1/s1.

What are the key properties of methyl (5R)-7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5R)-7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 466.54 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-7-ethyl-5-(3-fluorophenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98372939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).