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

About 2-methoxyethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-2-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-2-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98343462) 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-2-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-2-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	98343462
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-2-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)NCc3ccccn3)N2[C@H]1c1ccc(C(C)C)cc1
InChI	InChI=1S/C28H32N4O4S/c1-18(2)20-8-10-21(11-9-20)26-25(27(34)36-14-13-35-4)19(3)31-28-32(26)23(17-37-28)15-24(33)30-16-22-7-5-6-12-29-22/h5-12,17-18,26H,13-16H2,1-4H3,(H,30,33)/t26-/m0/s1
InChIKey	PBERGWHWDGLTOD-SANMLTNESA-N
XLogP	4.68
TPSA	93.12 Å²
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-2-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-2-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98343462) is 2-methoxyethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-2-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-2-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-2-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)NCc3ccccn3)N2[C@H]1c1ccc(C(C)C)cc1.

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

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

What are the key properties of 2-methoxyethyl (5S)-7-methyl-3-[2-oxo-2-(pyridin-2-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-2-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-2-ylmethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98343462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).