benzyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H30FN3O5S — CID 98358307

About benzyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98358307) has the molecular formula C32H30FN3O5S and a molecular weight of 587.67 g/mol. Its IUPAC name is benzyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98358307
• Molecular Formula: C32H30FN3O5S
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.19
• IUPAC Name: benzyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc(OC)c([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SC=C(CC(=O)NCc4ccc(F)cc4)N32)c1
• InChI: InChI=1S/C32H30FN3O5S/c1-20-29(31(38)41-18-22-7-5-4-6-8-22)30(26-16-25(39-2)13-14-27(26)40-3)36-24(19-42-32(36)35-20)15-28(37)34-17-21-9-11-23(33)12-10-21/h4-14,16,19,30H,15,17-18H2,1-3H3,(H,34,37)/t30-/m0/s1
• InChIKey: OFFAZLYZSJWYIA-PMERELPUSA-N
• XLogP: 5.87
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98358307) is benzyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc(OC)c([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SC=C(CC(=O)NCc4ccc(F)cc4)N32)c1.

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

The InChIKey is OFFAZLYZSJWYIA-PMERELPUSA-N. The full InChI is InChI=1S/C32H30FN3O5S/c1-20-29(31(38)41-18-22-7-5-4-6-8-22)30(26-16-25(39-2)13-14-27(26)40-3)36-24(19-42-32(36)35-20)15-28(37)34-17-21-9-11-23(33)12-10-21/h4-14,16,19,30H,15,17-18H2,1-3H3,(H,34,37)/t30-/m0/s1.

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

benzyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 587.67 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98358307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).