3-[6-[2-[2-[[5-[6-(6-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C34H29FN6O5S — CID 164944052

IUPAC3-[6-[2-[2-[[5-[6-(6-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OCCOCCNc4ccc(-c5ccc(-c6nc7ccc(F)cc7s6)nc5)cn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C34H29FN6O5S/c35-23-3-7-26-29(16-23)47-33(39-26)27-6-1-20(17-37-27)21-2-9-30(38-18-21)36-11-12-45-13-14-46-24-4-5-25-22(15-24)19-41(34(25)44)28-8-10-31(42)40-32(28)43/h1-7,9,15-18,28H,8,10-14,19H2,(H,36,38)(H,40,42,43)
InChIKeyAITFHQVJGHFHHK-UHFFFAOYSA-N
MW652.71 g/mol
LogP4.83
Rot. Bonds11

About 3-[6-[2-[2-[[5-[6-(6-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[2-[[5-[6-(6-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164944052) has the molecular formula C34H29FN6O5S and a molecular weight of 652.71 g/mol. Its IUPAC name is 3-[6-[2-[2-[[5-[6-(6-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[2-[2-[[5-[6-(6-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID164944052
Molecular FormulaC34H29FN6O5S
Molecular Weight652.71 g/mol
Exact Mass652.19
IUPAC Name3-[6-[2-[2-[[5-[6-(6-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OCCOCCNc4ccc(-c5ccc(-c6nc7ccc(F)cc7s6)nc5)cn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C34H29FN6O5S/c35-23-3-7-26-29(16-23)47-33(39-26)27-6-1-20(17-37-27)21-2-9-30(38-18-21)36-11-12-45-13-14-46-24-4-5-25-22(15-24)19-41(34(25)44)28-8-10-31(42)40-32(28)43/h1-7,9,15-18,28H,8,10-14,19H2,(H,36,38)(H,40,42,43)
InChIKeyAITFHQVJGHFHHK-UHFFFAOYSA-N
XLogP4.83
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.71
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[[5-[6-(6-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[2-[2-[[5-[6-(6-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164944052) is 3-[6-[2-[2-[[5-[6-(6-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]-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-[[5-[6-(6-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[2-[2-[[5-[6-(6-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OCCOCCNc4ccc(-c5ccc(-c6nc7ccc(F)cc7s6)nc5)cn4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[2-[2-[[5-[6-(6-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is AITFHQVJGHFHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN6O5S/c35-23-3-7-26-29(16-23)47-33(39-26)27-6-1-20(17-37-27)21-2-9-30(38-18-21)36-11-12-45-13-14-46-24-4-5-25-22(15-24)19-41(34(25)44)28-8-10-31(42)40-32(28)43/h1-7,9,15-18,28H,8,10-14,19H2,(H,36,38)(H,40,42,43).
What are the key properties of 3-[6-[2-[2-[[5-[6-(6-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[2-[2-[[5-[6-(6-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 652.71 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[2-[[5-[6-(6-fluoro-1,3-benzothiazol-2-yl)-3-pyridinyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164944052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).