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

C25H26N4O4S — CID 98343696

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

methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98343696) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98343696
• Molecular Formula: C25H26N4O4S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.17
• IUPAC Name: methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2ccccc2OC)N2C(CC(=O)NCc3cccnc3)=CSC2=N1
• InChI: InChI=1S/C25H26N4O4S/c1-4-19-22(24(31)33-3)23(18-9-5-6-10-20(18)32-2)29-17(15-34-25(29)28-19)12-21(30)27-14-16-8-7-11-26-13-16/h5-11,13,15,23H,4,12,14H2,1-3H3,(H,27,30)/t23-/m0/s1
• InChIKey: WHHLLHSOWACPCK-QHCPKHFHSA-N
• XLogP: 3.93
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98343696) is methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2OC)N2C(CC(=O)NCc3cccnc3)=CSC2=N1.

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

The InChIKey is WHHLLHSOWACPCK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-4-19-22(24(31)33-3)23(18-9-5-6-10-20(18)32-2)29-17(15-34-25(29)28-19)12-21(30)27-14-16-8-7-11-26-13-16/h5-11,13,15,23H,4,12,14H2,1-3H3,(H,27,30)/t23-/m0/s1.

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

methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98343696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).