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

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 Name3-[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 CID164944068
Molecular FormulaC36H29F4N5O5S
Molecular Weight719.72 g/mol
Exact Mass719.18
IUPAC Name3-[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
XLogP6.45
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.72
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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).