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

C26H28N4O5S — CID 98303079

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

ethyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98303079) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is ethyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98303079
• Molecular Formula: C26H28N4O5S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.18
• IUPAC Name: ethyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccncc3)N2[C@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C26H28N4O5S/c1-5-35-25(32)23-16(2)29-26-30(24(23)20-13-19(33-3)6-7-21(20)34-4)18(15-36-26)12-22(31)28-14-17-8-10-27-11-9-17/h6-11,13,15,24H,5,12,14H2,1-4H3,(H,28,31)/t24-/m0/s1
• InChIKey: BCTAOFNCTSVURB-DEOSSOPVSA-N
• XLogP: 3.94
• TPSA: 102.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98303079) is ethyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccncc3)N2[C@H]1c1cc(OC)ccc1OC.

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

The InChIKey is BCTAOFNCTSVURB-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-5-35-25(32)23-16(2)29-26-30(24(23)20-13-19(33-3)6-7-21(20)34-4)18(15-36-26)12-22(31)28-14-17-8-10-27-11-9-17/h6-11,13,15,24H,5,12,14H2,1-4H3,(H,28,31)/t24-/m0/s1.

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

ethyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 508.60 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98303079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).