propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H31N3O4S — CID 98234097

About propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98234097) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98234097
• Molecular Formula: C28H31N3O4S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.20
• IUPAC Name: propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)N(C)Cc4ccccc4)N32)cc1
• InChI: InChI=1S/C28H31N3O4S/c1-18(2)35-27(33)25-19(3)29-28-31(26(25)21-11-13-23(34-5)14-12-21)22(17-36-28)15-24(32)30(4)16-20-9-7-6-8-10-20/h6-14,17-18,26H,15-16H2,1-5H3/t26-/m1/s1
• InChIKey: BWZLBNQZJHCCAS-AREMUKBSSA-N
• XLogP: 5.27
• TPSA: 71.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98234097) is propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)N(C)Cc4ccccc4)N32)cc1.

What is the InChIKey of propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BWZLBNQZJHCCAS-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-18(2)35-27(33)25-19(3)29-28-31(26(25)21-11-13-23(34-5)14-12-21)22(17-36-28)15-24(32)30(4)16-20-9-7-6-8-10-20/h6-14,17-18,26H,15-16H2,1-5H3/t26-/m1/s1.

What are the key properties of propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98234097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).