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

C29H33N3O5S — CID 98175053

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

propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98175053) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98175053
• Molecular Formula: C29H33N3O5S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.21
• IUPAC Name: propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,4-dimethoxyphenyl)-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)c(OC)c1
• InChI: InChI=1S/C29H33N3O5S/c1-18(2)37-28(34)26-19(3)30-29-32(27(26)23-13-12-22(35-5)15-24(23)36-6)21(17-38-29)14-25(33)31(4)16-20-10-8-7-9-11-20/h7-13,15,17-18,27H,14,16H2,1-6H3/t27-/m1/s1
• InChIKey: GEUHXKNEXJIXFE-HHHXNRCGSA-N
• XLogP: 5.28
• TPSA: 80.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98175053) is propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-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)c(OC)c1.

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

The InChIKey is GEUHXKNEXJIXFE-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-18(2)37-28(34)26-19(3)30-29-32(27(26)23-13-12-22(35-5)15-24(23)36-6)21(17-38-29)14-25(33)31(4)16-20-10-8-7-9-11-20/h7-13,15,17-18,27H,14,16H2,1-6H3/t27-/m1/s1.

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

propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 535.67 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(2,4-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98175053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).