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

C26H33N3O5S — CID 98357199

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

tert-butyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98357199) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is tert-butyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98357199
• Molecular Formula: C26H33N3O5S
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.21
• IUPAC Name: tert-butyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccccc1[C@H]1C(C(=O)OC(C)(C)C)=C(C)N=C2SC=C(CC(=O)NC[C@@H]3CCCO3)N21
• InChI: InChI=1S/C26H33N3O5S/c1-16-22(24(31)34-26(2,3)4)23(19-10-6-7-11-20(19)32-5)29-17(15-35-25(29)28-16)13-21(30)27-14-18-9-8-12-33-18/h6-7,10-11,15,18,23H,8-9,12-14H2,1-5H3,(H,27,30)/t18-,23-/m0/s1
• InChIKey: BSBGJJLFOPMGIG-MBSDFSHPSA-N
• XLogP: 4.30
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98357199) is tert-butyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for tert-butyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccccc1[C@H]1C(C(=O)OC(C)(C)C)=C(C)N=C2SC=C(CC(=O)NC[C@@H]3CCCO3)N21.

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

The InChIKey is BSBGJJLFOPMGIG-MBSDFSHPSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-16-22(24(31)34-26(2,3)4)23(19-10-6-7-11-20(19)32-5)29-17(15-35-25(29)28-16)13-21(30)27-14-18-9-8-12-33-18/h6-7,10-11,15,18,23H,8-9,12-14H2,1-5H3,(H,27,30)/t18-,23-/m0/s1.

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

tert-butyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 499.63 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98357199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).