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

C25H25FN4O3S — CID 98358345

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

propan-2-yl (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98358345) has the molecular formula C25H25FN4O3S and a molecular weight of 480.57 g/mol. Its IUPAC name is propan-2-yl (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98358345
• Molecular Formula: C25H25FN4O3S
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.16
• IUPAC Name: propan-2-yl (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(F)cc2)N2C(CC(=O)NCc3ccccn3)=CSC2=N1
• InChI: InChI=1S/C25H25FN4O3S/c1-15(2)33-24(32)22-16(3)29-25-30(23(22)17-7-9-18(26)10-8-17)20(14-34-25)12-21(31)28-13-19-6-4-5-11-27-19/h4-11,14-15,23H,12-13H2,1-3H3,(H,28,31)/t23-/m1/s1
• InChIKey: UPQTUJWAMSACOE-HSZRJFAPSA-N
• XLogP: 4.45
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98358345) is propan-2-yl (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(F)cc2)N2C(CC(=O)NCc3ccccn3)=CSC2=N1.

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

The InChIKey is UPQTUJWAMSACOE-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25FN4O3S/c1-15(2)33-24(32)22-16(3)29-25-30(23(22)17-7-9-18(26)10-8-17)20(14-34-25)12-21(31)28-13-19-6-4-5-11-27-19/h4-11,14-15,23H,12-13H2,1-3H3,(H,28,31)/t23-/m1/s1.

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

propan-2-yl (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5R)-5-(4-fluorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98358345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).