propan-2-yl 7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H28F3N3O4S — CID 42830135

About propan-2-yl 7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42830135) has the molecular formula C25H28F3N3O4S and a molecular weight of 523.58 g/mol. Its IUPAC name is propan-2-yl 7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42830135
• Molecular Formula: C25H28F3N3O4S
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.18
• IUPAC Name: propan-2-yl 7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccc(C(F)(F)F)cc2)N2C(CC(=O)NCC3CCCO3)=CSC2=N1
• InChI: InChI=1S/C25H28F3N3O4S/c1-14(2)35-23(33)21-15(3)30-24-31(22(21)16-6-8-17(9-7-16)25(26,27)28)18(13-36-24)11-20(32)29-12-19-5-4-10-34-19/h6-9,13-14,19,22H,4-5,10-12H2,1-3H3,(H,29,32)
• InChIKey: HKPAOLJNILGFQL-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42830135) is propan-2-yl 7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(C(F)(F)F)cc2)N2C(CC(=O)NCC3CCCO3)=CSC2=N1.

What is the InChIKey of propan-2-yl 7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HKPAOLJNILGFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O4S/c1-14(2)35-23(33)21-15(3)30-24-31(22(21)16-6-8-17(9-7-16)25(26,27)28)18(13-36-24)11-20(32)29-12-19-5-4-10-34-19/h6-9,13-14,19,22H,4-5,10-12H2,1-3H3,(H,29,32).

What are the key properties of propan-2-yl 7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl 7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 523.58 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-methyl-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5-[4-(trifluoromethyl)phenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42830135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).