cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate

C25H23F3N2O5S — CID 67231266

About cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate

cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 67231266) has the molecular formula C25H23F3N2O5S and a molecular weight of 520.53 g/mol. Its IUPAC name is cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 67231266
• Molecular Formula: C25H23F3N2O5S
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.13
• IUPAC Name: cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
• SMILES: COc1ccc(C(C(N)=O)c2nc(C(=O)OCC3CC3)c(-c3cccc(C(F)(F)F)c3)s2)cc1OC
• InChI: InChI=1S/C25H23F3N2O5S/c1-33-17-9-8-14(11-18(17)34-2)19(22(29)31)23-30-20(24(32)35-12-13-6-7-13)21(36-23)15-4-3-5-16(10-15)25(26,27)28/h3-5,8-11,13,19H,6-7,12H2,1-2H3,(H2,29,31)
• InChIKey: ZBAOHRFHZSWTEG-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 100.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate (CID 67231266) is cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is COc1ccc(C(C(N)=O)c2nc(C(=O)OCC3CC3)c(-c3cccc(C(F)(F)F)c3)s2)cc1OC.

What is the InChIKey of cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?

The InChIKey is ZBAOHRFHZSWTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O5S/c1-33-17-9-8-14(11-18(17)34-2)19(22(29)31)23-30-20(24(32)35-12-13-6-7-13)21(36-23)15-4-3-5-16(10-15)25(26,27)28/h3-5,8-11,13,19H,6-7,12H2,1-2H3,(H2,29,31).

What are the key properties of cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate?

cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 520.53 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl 2-[2-amino-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 67231266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).