About (4-ethylbenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium
(4-ethylbenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium (PubChem CID 174572132) has the molecular formula C24H27FN7OS+
and a molecular weight of 480.59 g/mol. Its IUPAC name is (4-ethylbenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium.
Molecular Properties
| Compound Name | (4-ethylbenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium |
|---|
| PubChem CID | 174572132 |
|---|
| Molecular Formula | C24H27FN7OS+ |
|---|
| Molecular Weight | 480.59 g/mol |
|---|
| Exact Mass | 480.20 |
|---|
| IUPAC Name | (4-ethylbenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium |
|---|
| SMILES | CCc1ccc(C(=O)N=[N+]=NCCN2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1 |
|---|
| InChI | InChI=1S/C24H27FN7OS/c1-2-18-3-7-20(8-4-18)23(33)28-30-26-11-12-31-13-15-32(16-14-31)24-27-22(29-34-24)17-19-5-9-21(25)10-6-19/h3-10H,2,11-17H2,1H3/q+1 |
|---|
| InChIKey | PYWNPTSHXGXBLP-UHFFFAOYSA-N |
|---|
| XLogP | 3.76 |
|---|
| TPSA | 88.15 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 480.59 |
| LogP ≤ 5 | 3.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
|---|
Analyze (4-ethylbenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium 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 (4-ethylbenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium?
The IUPAC name of (4-ethylbenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium (CID 174572132) is (4-ethylbenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium.
What is the SMILES notation for (4-ethylbenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium?
The canonical SMILES for (4-ethylbenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium is CCc1ccc(C(=O)N=[N+]=NCCN2CCN(c3nc(Cc4ccc(F)cc4)ns3)CC2)cc1.
What is the InChIKey of (4-ethylbenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium?
The InChIKey is PYWNPTSHXGXBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN7OS/c1-2-18-3-7-20(8-4-18)23(33)28-30-26-11-12-31-13-15-32(16-14-31)24-27-22(29-34-24)17-19-5-9-21(25)10-6-19/h3-10H,2,11-17H2,1H3/q+1.
What are the key properties of (4-ethylbenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium?
(4-ethylbenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium has a molecular weight of 480.59 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylbenzoyl)imino-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethylimino]azanium is sourced from PubChem (CID 174572132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).