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

C28H32N4O4S — CID 98343457

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

2-methoxyethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98343457) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is 2-methoxyethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98343457
• Molecular Formula: C28H32N4O4S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.21
• IUPAC Name: 2-methoxyethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccnc3)N2[C@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C28H32N4O4S/c1-18(2)21-7-9-22(10-8-21)26-25(27(34)36-13-12-35-4)19(3)31-28-32(26)23(17-37-28)14-24(33)30-16-20-6-5-11-29-15-20/h5-11,15,17-18,26H,12-14,16H2,1-4H3,(H,30,33)/t26-/m0/s1
• InChIKey: BUGDVORUNDRSSS-SANMLTNESA-N
• XLogP: 4.68
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98343457) is 2-methoxyethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccnc3)N2[C@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is BUGDVORUNDRSSS-SANMLTNESA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-18(2)21-7-9-22(10-8-21)26-25(27(34)36-13-12-35-4)19(3)31-28-32(26)23(17-37-28)14-24(33)30-16-20-6-5-11-29-15-20/h5-11,15,17-18,26H,12-14,16H2,1-4H3,(H,30,33)/t26-/m0/s1.

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

2-methoxyethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 520.66 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98343457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).