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

C31H30N4O3S — CID 98372966

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

benzyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98372966) has the molecular formula C31H30N4O3S and a molecular weight of 538.67 g/mol. Its IUPAC name is benzyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98372966
• Molecular Formula: C31H30N4O3S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.20
• IUPAC Name: benzyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C)cc2C)N2C(CC(=O)NCc3cccnc3)=CSC2=N1
• InChI: InChI=1S/C31H30N4O3S/c1-20-11-12-26(21(2)14-20)29-28(30(37)38-18-23-8-5-4-6-9-23)22(3)34-31-35(29)25(19-39-31)15-27(36)33-17-24-10-7-13-32-16-24/h4-14,16,19,29H,15,17-18H2,1-3H3,(H,33,36)/t29-/m0/s1
• InChIKey: JOLBBDVEQAOLDN-LJAQVGFWSA-N
• XLogP: 5.72
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98372966) is benzyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C)cc2C)N2C(CC(=O)NCc3cccnc3)=CSC2=N1.

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

The InChIKey is JOLBBDVEQAOLDN-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30N4O3S/c1-20-11-12-26(21(2)14-20)29-28(30(37)38-18-23-8-5-4-6-9-23)22(3)34-31-35(29)25(19-39-31)15-27(36)33-17-24-10-7-13-32-16-24/h4-14,16,19,29H,15,17-18H2,1-3H3,(H,33,36)/t29-/m0/s1.

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

benzyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 538.67 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98372966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).