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

C25H27F3N4O4S — CID 98308851

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

ethyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98308851) has the molecular formula C25H27F3N4O4S and a molecular weight of 536.58 g/mol. Its IUPAC name is ethyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98308851
• Molecular Formula: C25H27F3N4O4S
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.17
• IUPAC Name: ethyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-methylphenyl)-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)N3CCN(C(C)=O)CC3)N2[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C25H27F3N4O4S/c1-4-36-23(35)20-21(17-7-5-15(2)6-8-17)32-18(14-37-24(32)29-22(20)25(26,27)28)13-19(34)31-11-9-30(10-12-31)16(3)33/h5-8,14,21H,4,9-13H2,1-3H3/t21-/m0/s1
• InChIKey: MWUSXJZGCVMLRW-NRFANRHFSA-N
• XLogP: 3.76
• TPSA: 82.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98308851) is ethyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-methylphenyl)-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)N3CCN(C(C)=O)CC3)N2[C@H]1c1ccc(C)cc1.

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

The InChIKey is MWUSXJZGCVMLRW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27F3N4O4S/c1-4-36-23(35)20-21(17-7-5-15(2)6-8-17)32-18(14-37-24(32)29-22(20)25(26,27)28)13-19(34)31-11-9-30(10-12-31)16(3)33/h5-8,14,21H,4,9-13H2,1-3H3/t21-/m0/s1.

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

ethyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 536.58 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98308851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).