About 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 24863035) has the molecular formula C24H18F3N5OS
and a molecular weight of 481.50 g/mol. Its IUPAC name is 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide |
|---|
| PubChem CID | 24863035 |
|---|
| Molecular Formula | C24H18F3N5OS |
|---|
| Molecular Weight | 481.50 g/mol |
|---|
| Exact Mass | 481.12 |
|---|
| IUPAC Name | 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide |
|---|
| SMILES | Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N)s4)c3)cc(C(F)(F)F)c2)cn1 |
|---|
| InChI | InChI=1S/C24H18F3N5OS/c1-14-3-4-17(7-16(14)5-6-21-11-29-23(28)34-21)22(33)31-19-8-18(24(25,26)27)9-20(10-19)32-12-15(2)30-13-32/h3-4,7-13H,1-2H3,(H2,28,29)(H,31,33) |
|---|
| InChIKey | PYFXCHGPHXUNFA-UHFFFAOYSA-N |
|---|
| XLogP | 5.20 |
|---|
| TPSA | 85.83 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 481.50 |
| LogP ≤ 5 | 5.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 24863035) is 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(N)s4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PYFXCHGPHXUNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5OS/c1-14-3-4-17(7-16(14)5-6-21-11-29-23(28)34-21)22(33)31-19-8-18(24(25,26)27)9-20(10-19)32-12-15(2)30-13-32/h3-4,7-13H,1-2H3,(H2,28,29)(H,31,33).
What are the key properties of 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 481.50 g/mol, XLogP of 5.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 24863035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).