About [6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
[6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 66841152) has the molecular formula C21H18ClF3N4O2S2
and a molecular weight of 514.98 g/mol. Its IUPAC name is [6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.
Molecular Properties
| Compound Name | [6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone |
|---|
| PubChem CID | 66841152 |
|---|
| Molecular Formula | C21H18ClF3N4O2S2 |
|---|
| Molecular Weight | 514.98 g/mol |
|---|
| Exact Mass | 514.05 |
|---|
| IUPAC Name | [6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone |
|---|
| SMILES | O=C(c1nccs1)N1CCN(C2CN(C(=O)c3sc4cc(Cl)ccc4c3C(F)(F)F)C2)CC1 |
|---|
| InChI | InChI=1S/C21H18ClF3N4O2S2/c22-12-1-2-14-15(9-12)33-17(16(14)21(23,24)25)19(30)29-10-13(11-29)27-4-6-28(7-5-27)20(31)18-26-3-8-32-18/h1-3,8-9,13H,4-7,10-11H2 |
|---|
| InChIKey | NBLHHNOSUQELJB-UHFFFAOYSA-N |
|---|
| XLogP | 4.31 |
|---|
| TPSA | 56.75 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 514.98 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone 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 [6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of [6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 66841152) is [6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for [6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is O=C(c1nccs1)N1CCN(C2CN(C(=O)c3sc4cc(Cl)ccc4c3C(F)(F)F)C2)CC1.
What is the InChIKey of [6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is NBLHHNOSUQELJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2S2/c22-12-1-2-14-15(9-12)33-17(16(14)21(23,24)25)19(30)29-10-13(11-29)27-4-6-28(7-5-27)20(31)18-26-3-8-32-18/h1-3,8-9,13H,4-7,10-11H2.
What are the key properties of [6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
[6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 514.98 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 66841152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).