N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide

C23H19F3N6O3S — CID 161476198

About N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide

N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (PubChem CID 161476198) has the molecular formula C23H19F3N6O3S and a molecular weight of 516.51 g/mol. Its IUPAC name is N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• PubChem CID: 161476198
• Molecular Formula: C23H19F3N6O3S
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.12
• IUPAC Name: N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cnc(C(C)CC(=O)c3cc(Nc4ccon4)ncn3)s2)cc1C(F)(F)F
• InChI: InChI=1S/C23H19F3N6O3S/c1-12-3-4-14(8-15(12)23(24,25)26)30-21(34)18-10-27-22(36-18)13(2)7-17(33)16-9-20(29-11-28-16)31-19-5-6-35-32-19/h3-6,8-11,13H,7H2,1-2H3,(H,30,34)(H,28,29,31,32)
• InChIKey: ZHWZYLDABUIWSQ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 122.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide (CID 161476198) is N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is Cc1ccc(NC(=O)c2cnc(C(C)CC(=O)c3cc(Nc4ccon4)ncn3)s2)cc1C(F)(F)F.

What is the InChIKey of N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

The InChIKey is ZHWZYLDABUIWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O3S/c1-12-3-4-14(8-15(12)23(24,25)26)30-21(34)18-10-27-22(36-18)13(2)7-17(33)16-9-20(29-11-28-16)31-19-5-6-35-32-19/h3-6,8-11,13H,7H2,1-2H3,(H,30,34)(H,28,29,31,32).

What are the key properties of N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide?

N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 516.51 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 161476198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).