5-(2,5-dimethylphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C28H30N4O2S — CID 46000014

About 5-(2,5-dimethylphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

5-(2,5-dimethylphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 46000014) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 5-(2,5-dimethylphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-(2,5-dimethylphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 46000014
• Molecular Formula: C28H30N4O2S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.21
• IUPAC Name: 5-(2,5-dimethylphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2cc(C)ccc2C)N2C(CC(=O)N3CCCC3)=CSC2=N1
• InChI: InChI=1S/C28H30N4O2S/c1-18-11-12-19(2)23(15-18)26-25(27(34)30-21-9-5-4-6-10-21)20(3)29-28-32(26)22(17-35-28)16-24(33)31-13-7-8-14-31/h4-6,9-12,15,17,26H,7-8,13-14,16H2,1-3H3,(H,30,34)
• InChIKey: YRGWPQOAKZSXGR-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 65.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of 5-(2,5-dimethylphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 46000014) is 5-(2,5-dimethylphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 5-(2,5-dimethylphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for 5-(2,5-dimethylphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2cc(C)ccc2C)N2C(CC(=O)N3CCCC3)=CSC2=N1.

What is the InChIKey of 5-(2,5-dimethylphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is YRGWPQOAKZSXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-18-11-12-19(2)23(15-18)26-25(27(34)30-21-9-5-4-6-10-21)20(3)29-28-32(26)22(17-35-28)16-24(33)31-13-7-8-14-31/h4-6,9-12,15,17,26H,7-8,13-14,16H2,1-3H3,(H,30,34).

What are the key properties of 5-(2,5-dimethylphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

5-(2,5-dimethylphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,5-dimethylphenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 46000014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).