3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C25H24F3N7O3S — CID 25169986

About 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 25169986) has the molecular formula C25H24F3N7O3S and a molecular weight of 559.57 g/mol. Its IUPAC name is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 25169986
• Molecular Formula: C25H24F3N7O3S
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.16
• IUPAC Name: 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: CON(C)Cc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc(NC(C)=O)s4)nn3)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H24F3N7O3S/c1-14-5-6-17(9-21(14)35-13-20(32-33-35)22-11-29-24(39-22)30-15(2)36)23(37)31-19-8-16(12-34(3)38-4)7-18(10-19)25(26,27)28/h5-11,13H,12H2,1-4H3,(H,31,37)(H,29,30,36)
• InChIKey: UDLHQOALZXKLSM-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 25169986) is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is CON(C)Cc1cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnc(NC(C)=O)s4)nn3)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is UDLHQOALZXKLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O3S/c1-14-5-6-17(9-21(14)35-13-20(32-33-35)22-11-29-24(39-22)30-15(2)36)23(37)31-19-8-16(12-34(3)38-4)7-18(10-19)25(26,27)28/h5-11,13H,12H2,1-4H3,(H,31,37)(H,29,30,36).

What are the key properties of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 559.57 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-[[methoxy(methyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 25169986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).