3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
C36H29F4N5O5S — CID 164944068
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OCCOCCNc4cc(-c5ccc(-c6nc7ccc(F)cc7s6)c(C(F)(F)F)c5)ccn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C36H29F4N5O5S/c37-23-2-6-28-30(18-23)51-34(43-28)26-4-1-20(16-27(26)36(38,39)40)21-9-10-41-31(17-21)42-11-12-49-13-14-50-24-3-5-25-22(15-24)19-45(35(25)48)29-7-8-32(46)44-33(29)47/h1-6,9-10,15-18,29H,7-8,11-14,19H2,(H,41,42)(H,44,46,47)
InChIKeyVSHDCTORHSACLS-UHFFFAOYSA-N
MW719.72 g/mol
LogP6.45
Rot. Bonds11
About 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164944068) has the molecular formula C36H29F4N5O5S and a molecular weight of 719.72 g/mol. Its IUPAC name is 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
Molecular Properties
| Compound Name | 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione |
|---|---|
| PubChem CID | 164944068 |
| Molecular Formula | C36H29F4N5O5S |
| Molecular Weight | 719.72 g/mol |
| Exact Mass | 719.18 |
| IUPAC Name | 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione |
| SMILES | O=C1CCC(N2Cc3cc(OCCOCCNc4cc(-c5ccc(-c6nc7ccc(F)cc7s6)c(C(F)(F)F)c5)ccn4)ccc3C2=O)C(=O)N1 |
| InChI | InChI=1S/C36H29F4N5O5S/c37-23-2-6-28-30(18-23)51-34(43-28)26-4-1-20(16-27(26)36(38,39)40)21-9-10-41-31(17-21)42-11-12-49-13-14-50-24-3-5-25-22(15-24)19-45(35(25)48)29-7-8-32(46)44-33(29)47/h1-6,9-10,15-18,29H,7-8,11-14,19H2,(H,41,42)(H,44,46,47) |
| InChIKey | VSHDCTORHSACLS-UHFFFAOYSA-N |
| XLogP | 6.45 |
| TPSA | 122.75 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 51 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 719.72 |
| LogP ≤ 5 | 6.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164944068) is 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OCCOCCNc4cc(-c5ccc(-c6nc7ccc(F)cc7s6)c(C(F)(F)F)c5)ccn4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VSHDCTORHSACLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F4N5O5S/c37-23-2-6-28-30(18-23)51-34(43-28)26-4-1-20(16-27(26)36(38,39)40)21-9-10-41-31(17-21)42-11-12-49-13-14-50-24-3-5-25-22(15-24)19-45(35(25)48)29-7-8-32(46)44-33(29)47/h1-6,9-10,15-18,29H,7-8,11-14,19H2,(H,41,42)(H,44,46,47).
What are the key properties of 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 719.72 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164944068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 164944068 — identifiers, structure, computed properties (public domain)
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