N-[[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

C24H24F4N4O2S — CID 155883517

About N-[[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

N-[[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883517) has the molecular formula C24H24F4N4O2S and a molecular weight of 508.54 g/mol. Its IUPAC name is N-[[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
• PubChem CID: 155883517
• Molecular Formula: C24H24F4N4O2S
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.16
• IUPAC Name: N-[[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3cnc(C#CC4CC4)s3)N2)c1F
• InChI: InChI=1S/C24H24F4N4O2S/c1-12(2)23(34)30-10-14-6-7-15(24(26,27)28)20(21(14)25)22-31-16(9-18(33)32-22)17-11-29-19(35-17)8-5-13-3-4-13/h6-7,11-13,16,22,31H,3-4,9-10H2,1-2H3,(H,30,34)(H,32,33)
• InChIKey: UPTRRXKSAAQQGF-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

The IUPAC name of N-[[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 155883517) is N-[[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

What is the SMILES notation for N-[[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

The canonical SMILES for N-[[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3cnc(C#CC4CC4)s3)N2)c1F.

What is the InChIKey of N-[[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

The InChIKey is UPTRRXKSAAQQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N4O2S/c1-12(2)23(34)30-10-14-6-7-15(24(26,27)28)20(21(14)25)22-31-16(9-18(33)32-22)17-11-29-19(35-17)8-5-13-3-4-13/h6-7,11-13,16,22,31H,3-4,9-10H2,1-2H3,(H,30,34)(H,32,33).

What are the key properties of N-[[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

N-[[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 508.54 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1,3-diazinan-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).