3-tert-butyl-5-oxo-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C20H20F3N3O3S — CID 126470964

About 3-tert-butyl-5-oxo-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

3-tert-butyl-5-oxo-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126470964) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is 3-tert-butyl-5-oxo-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-5-oxo-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126470964
• Molecular Formula: C20H20F3N3O3S
• Molecular Weight: 439.46 g/mol
• Exact Mass: 439.12
• IUPAC Name: 3-tert-butyl-5-oxo-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(C(NC(=O)c2cnc3scc(C(C)(C)C)n3c2=O)C(F)(F)F)cc1
• InChI: InChI=1S/C20H20F3N3O3S/c1-19(2,3)14-10-30-18-24-9-13(17(28)26(14)18)16(27)25-15(20(21,22)23)11-5-7-12(29-4)8-6-11/h5-10,15H,1-4H3,(H,25,27)
• InChIKey: QUCOOLZYCQDQNT-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.46
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-oxo-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of 3-tert-butyl-5-oxo-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126470964) is 3-tert-butyl-5-oxo-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 3-tert-butyl-5-oxo-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for 3-tert-butyl-5-oxo-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc(C(NC(=O)c2cnc3scc(C(C)(C)C)n3c2=O)C(F)(F)F)cc1.

What is the InChIKey of 3-tert-butyl-5-oxo-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is QUCOOLZYCQDQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-19(2,3)14-10-30-18-24-9-13(17(28)26(14)18)16(27)25-15(20(21,22)23)11-5-7-12(29-4)8-6-11/h5-10,15H,1-4H3,(H,25,27).

What are the key properties of 3-tert-butyl-5-oxo-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

3-tert-butyl-5-oxo-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 439.46 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-5-oxo-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126470964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).