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

C27H30N4O3S — CID 98358156

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

ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98358156) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98358156
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-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]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C27H30N4O3S/c1-5-34-26(33)24-18(4)30-27-31(25(24)21-8-6-20(7-9-21)17(2)3)22(16-35-27)14-23(32)29-15-19-10-12-28-13-11-19/h6-13,16-17,25H,5,14-15H2,1-4H3,(H,29,32)/t25-/m0/s1
• InChIKey: NCUVKEGOVDOEFU-VWLOTQADSA-N
• XLogP: 5.05
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98358156) is ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-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]1c1ccc(C(C)C)cc1.

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

The InChIKey is NCUVKEGOVDOEFU-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-5-34-26(33)24-18(4)30-27-31(25(24)21-8-6-20(7-9-21)17(2)3)22(16-35-27)14-23(32)29-15-19-10-12-28-13-11-19/h6-13,16-17,25H,5,14-15H2,1-4H3,(H,29,32)/t25-/m0/s1.

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

ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98358156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).