5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C29H26ClN5O2S — CID 42832914

About 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 42832914) has the molecular formula C29H26ClN5O2S and a molecular weight of 544.08 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 42832914
• Molecular Formula: C29H26ClN5O2S
• Molecular Weight: 544.08 g/mol
• Exact Mass: 543.15
• IUPAC Name: 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)cc2)N2C(CC(=O)NCCc3ccccn3)=CSC2=N1
• InChI: InChI=1S/C29H26ClN5O2S/c1-19-26(28(37)34-23-8-3-2-4-9-23)27(20-10-12-21(30)13-11-20)35-24(18-38-29(35)33-19)17-25(36)32-16-14-22-7-5-6-15-31-22/h2-13,15,18,27H,14,16-17H2,1H3,(H,32,36)(H,34,37)
• InChIKey: ZMRKABDMSABKLX-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 86.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.08
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 42832914) is 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)cc2)N2C(CC(=O)NCCc3ccccn3)=CSC2=N1.

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

The InChIKey is ZMRKABDMSABKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O2S/c1-19-26(28(37)34-23-8-3-2-4-9-23)27(20-10-12-21(30)13-11-20)35-24(18-38-29(35)33-19)17-25(36)32-16-14-22-7-5-6-15-31-22/h2-13,15,18,27H,14,16-17H2,1H3,(H,32,36)(H,34,37).

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

5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 544.08 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 42832914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).