ethyl 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H30F3N3O6S — CID 42831605

About ethyl 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831605) has the molecular formula C27H30F3N3O6S and a molecular weight of 581.61 g/mol. Its IUPAC name is ethyl 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831605
• Molecular Formula: C27H30F3N3O6S
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.18
• IUPAC Name: ethyl 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C(F)(F)F)N=C2SC=C(CC(=O)N3CCC(C(=O)OCC)CC3)N2C1c1ccccc1OC
• InChI: InChI=1S/C27H30F3N3O6S/c1-4-38-24(35)16-10-12-32(13-11-16)20(34)14-17-15-40-26-31-23(27(28,29)30)21(25(36)39-5-2)22(33(17)26)18-8-6-7-9-19(18)37-3/h6-9,15-16,22H,4-5,10-14H2,1-3H3
• InChIKey: ZXIBUGKXEOPMSL-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 97.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831605) is ethyl 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C(F)(F)F)N=C2SC=C(CC(=O)N3CCC(C(=O)OCC)CC3)N2C1c1ccccc1OC.

What is the InChIKey of ethyl 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ZXIBUGKXEOPMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O6S/c1-4-38-24(35)16-10-12-32(13-11-16)20(34)14-17-15-40-26-31-23(27(28,29)30)21(25(36)39-5-2)22(33(17)26)18-8-6-7-9-19(18)37-3/h6-9,15-16,22H,4-5,10-14H2,1-3H3.

What are the key properties of ethyl 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 581.61 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).