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

C29H25ClN4O3S — CID 42828921

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

benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42828921) has the molecular formula C29H25ClN4O3S and a molecular weight of 545.06 g/mol. Its IUPAC name is benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42828921
• Molecular Formula: C29H25ClN4O3S
• Molecular Weight: 545.06 g/mol
• Exact Mass: 544.13
• IUPAC Name: benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)N2C(CC(=O)NCc3ccccn3)=CSC2=N1
• InChI: InChI=1S/C29H25ClN4O3S/c1-19-26(28(36)37-17-20-7-3-2-4-8-20)27(21-10-12-22(30)13-11-21)34-24(18-38-29(34)33-19)15-25(35)32-16-23-9-5-6-14-31-23/h2-14,18,27H,15-17H2,1H3,(H,32,35)
• InChIKey: ORRGEBDVHBTDCM-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.06
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42828921) is benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)N2C(CC(=O)NCc3ccccn3)=CSC2=N1.

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

The InChIKey is ORRGEBDVHBTDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O3S/c1-19-26(28(36)37-17-20-7-3-2-4-8-20)27(21-10-12-22(30)13-11-21)34-24(18-38-29(34)33-19)15-25(35)32-16-23-9-5-6-14-31-23/h2-14,18,27H,15-17H2,1H3,(H,32,35).

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

benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 545.06 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42828921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).