propan-2-yl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H33N3O6S — CID 98357221

About propan-2-yl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98357221) has the molecular formula C26H33N3O6S and a molecular weight of 515.63 g/mol. Its IUPAC name is propan-2-yl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98357221
• Molecular Formula: C26H33N3O6S
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.21
• IUPAC Name: propan-2-yl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(OC)cc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NC[C@H]4CCCO4)N32)c1
• InChI: InChI=1S/C26H33N3O6S/c1-15(2)35-25(31)23-16(3)28-26-29(24(23)17-9-20(32-4)12-21(10-17)33-5)18(14-36-26)11-22(30)27-13-19-7-6-8-34-19/h9-10,12,14-15,19,24H,6-8,11,13H2,1-5H3,(H,27,30)/t19-,24+/m1/s1
• InChIKey: IHPULDNJKAYWJD-DVECYGJZSA-N
• XLogP: 3.92
• TPSA: 98.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98357221) is propan-2-yl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc(OC)cc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)NC[C@H]4CCCO4)N32)c1.

What is the InChIKey of propan-2-yl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IHPULDNJKAYWJD-DVECYGJZSA-N. The full InChI is InChI=1S/C26H33N3O6S/c1-15(2)35-25(31)23-16(3)28-26-29(24(23)17-9-20(32-4)12-21(10-17)33-5)18(14-36-26)11-22(30)27-13-19-7-6-8-34-19/h9-10,12,14-15,19,24H,6-8,11,13H2,1-5H3,(H,27,30)/t19-,24+/m1/s1.

What are the key properties of propan-2-yl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 515.63 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5S)-5-(3,5-dimethoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98357221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).