3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione

C36H32FN5O5S — CID 164721242

IUPAC3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione
SMILESCN1C(=O)CCC(N2Cc3cc(OCCOCCNc4cc(-c5ccc(-c6nc7ccc(F)cc7s6)cc5)ccn4)ccc3C2=O)C1=O
InChIInChI=1S/C36H32FN5O5S/c1-41-33(43)11-10-30(36(41)45)42-21-25-18-27(7-8-28(25)35(42)44)47-17-16-46-15-14-39-32-19-24(12-13-38-32)22-2-4-23(5-3-22)34-40-29-9-6-26(37)20-31(29)48-34/h2-9,12-13,18-20,30H,10-11,14-17,21H2,1H3,(H,38,39)
InChIKeyWYEZXKAJTRENRH-UHFFFAOYSA-N
MW665.75 g/mol
LogP5.78
Rot. Bonds11

About 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione

3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione (PubChem CID 164721242) has the molecular formula C36H32FN5O5S and a molecular weight of 665.75 g/mol. Its IUPAC name is 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione
PubChem CID164721242
Molecular FormulaC36H32FN5O5S
Molecular Weight665.75 g/mol
Exact Mass665.21
IUPAC Name3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione
SMILESCN1C(=O)CCC(N2Cc3cc(OCCOCCNc4cc(-c5ccc(-c6nc7ccc(F)cc7s6)cc5)ccn4)ccc3C2=O)C1=O
InChIInChI=1S/C36H32FN5O5S/c1-41-33(43)11-10-30(36(41)45)42-21-25-18-27(7-8-28(25)35(42)44)47-17-16-46-15-14-39-32-19-24(12-13-38-32)22-2-4-23(5-3-22)34-40-29-9-6-26(37)20-31(29)48-34/h2-9,12-13,18-20,30H,10-11,14-17,21H2,1H3,(H,38,39)
InChIKeyWYEZXKAJTRENRH-UHFFFAOYSA-N
XLogP5.78
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.75
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione?
The IUPAC name of 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione (CID 164721242) is 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione.
What is the SMILES notation for 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione?
The canonical SMILES for 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione is CN1C(=O)CCC(N2Cc3cc(OCCOCCNc4cc(-c5ccc(-c6nc7ccc(F)cc7s6)cc5)ccn4)ccc3C2=O)C1=O.
What is the InChIKey of 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione?
The InChIKey is WYEZXKAJTRENRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN5O5S/c1-41-33(43)11-10-30(36(41)45)42-21-25-18-27(7-8-28(25)35(42)44)47-17-16-46-15-14-39-32-19-24(12-13-38-32)22-2-4-23(5-3-22)34-40-29-9-6-26(37)20-31(29)48-34/h2-9,12-13,18-20,30H,10-11,14-17,21H2,1H3,(H,38,39).
What are the key properties of 3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione?
3-[6-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione has a molecular weight of 665.75 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 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)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione is sourced from PubChem (CID 164721242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).