benzyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H31N3O3S — CID 98294000

About benzyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98294000) has the molecular formula C32H31N3O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is benzyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98294000
• Molecular Formula: C32H31N3O3S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.21
• IUPAC Name: benzyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2C)N2C(CC(=O)N(C)Cc3ccccc3)=CSC2=N1
• InChI: InChI=1S/C32H31N3O3S/c1-22-12-10-11-17-27(22)30-29(31(37)38-20-25-15-8-5-9-16-25)23(2)33-32-35(30)26(21-39-32)18-28(36)34(3)19-24-13-6-4-7-14-24/h4-17,21,30H,18-20H2,1-3H3/t30-/m1/s1
• InChIKey: ISUJQPFZUDFCIT-SSEXGKCCSA-N
• XLogP: 6.36
• TPSA: 62.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98294000) is benzyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2C)N2C(CC(=O)N(C)Cc3ccccc3)=CSC2=N1.

What is the InChIKey of benzyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ISUJQPFZUDFCIT-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H31N3O3S/c1-22-12-10-11-17-27(22)30-29(31(37)38-20-25-15-8-5-9-16-25)23(2)33-32-35(30)26(21-39-32)18-28(36)34(3)19-24-13-6-4-7-14-24/h4-17,21,30H,18-20H2,1-3H3/t30-/m1/s1.

What are the key properties of benzyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

benzyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 537.69 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98294000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).