About N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]formamide;hydrobromide
N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]formamide;hydrobromide (PubChem CID 87365137) has the molecular formula C20H27BrF3N3OS
and a molecular weight of 494.42 g/mol. Its IUPAC name is N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]formamide;hydrobromide.
Molecular Properties
| Compound Name | N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]formamide;hydrobromide |
|---|
| PubChem CID | 87365137 |
|---|
| Molecular Formula | C20H27BrF3N3OS |
|---|
| Molecular Weight | 494.42 g/mol |
|---|
| Exact Mass | 493.10 |
|---|
| IUPAC Name | N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]formamide;hydrobromide |
|---|
| SMILES | Br.CN1/C(=N/C2CCCCCC2)SCC1N(C=O)Cc1ccccc1C(F)(F)F |
|---|
| InChI | InChI=1S/C20H26F3N3OS.BrH/c1-25-18(13-28-19(25)24-16-9-4-2-3-5-10-16)26(14-27)12-15-8-6-7-11-17(15)20(21,22)23;/h6-8,11,14,16,18H,2-5,9-10,12-13H2,1H3;1H/b24-19-; |
|---|
| InChIKey | BHELSNMOMHOEHB-BMGIYVBOSA-N |
|---|
| XLogP | 5.33 |
|---|
| TPSA | 35.91 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 29 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 494.42 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]formamide;hydrobromide 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 N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]formamide;hydrobromide?
The IUPAC name of N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]formamide;hydrobromide (CID 87365137) is N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]formamide;hydrobromide.
What is the SMILES notation for N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]formamide;hydrobromide?
The canonical SMILES for N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]formamide;hydrobromide is Br.CN1/C(=N/C2CCCCCC2)SCC1N(C=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]formamide;hydrobromide?
The InChIKey is BHELSNMOMHOEHB-BMGIYVBOSA-N. The full InChI is InChI=1S/C20H26F3N3OS.BrH/c1-25-18(13-28-19(25)24-16-9-4-2-3-5-10-16)26(14-27)12-15-8-6-7-11-17(15)20(21,22)23;/h6-8,11,14,16,18H,2-5,9-10,12-13H2,1H3;1H/b24-19-;.
What are the key properties of N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]formamide;hydrobromide?
N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]formamide;hydrobromide has a molecular weight of 494.42 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cycloheptylimino-3-methyl-1,3-thiazolidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]formamide;hydrobromide is sourced from PubChem (CID 87365137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).