tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H35N3O5S — CID 98356907

About tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98356907) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98356907
• Molecular Formula: C26H35N3O5S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.23
• IUPAC Name: tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cccc([C@H]2C(C(=O)OC(C)(C)C)=C(C)N=C3SC=C(CC(=O)NCC(C)C)N32)c1OC
• InChI: InChI=1S/C26H35N3O5S/c1-15(2)13-27-20(30)12-17-14-35-25-28-16(3)21(24(31)34-26(4,5)6)22(29(17)25)18-10-9-11-19(32-7)23(18)33-8/h9-11,14-15,22H,12-13H2,1-8H3,(H,27,30)/t22-/m0/s1
• InChIKey: KEUBQKGSNVKDDH-QFIPXVFZSA-N
• XLogP: 4.78
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98356907) is tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cccc([C@H]2C(C(=O)OC(C)(C)C)=C(C)N=C3SC=C(CC(=O)NCC(C)C)N32)c1OC.

What is the InChIKey of tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KEUBQKGSNVKDDH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-15(2)13-27-20(30)12-17-14-35-25-28-16(3)21(24(31)34-26(4,5)6)22(29(17)25)18-10-9-11-19(32-7)23(18)33-8/h9-11,14-15,22H,12-13H2,1-8H3,(H,27,30)/t22-/m0/s1.

What are the key properties of tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 501.65 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(2-methylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98356907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).