3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C38H35F3N6O5S — CID 166024637

IUPAC3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(C)c1ccc(-c2ccc(-c3nc4cc(NCCOCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)ccc4s3)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C38H35F3N6O5S/c1-46(2)33-11-4-23(20-43-33)22-3-7-28(29(18-22)38(39,40)41)36-44-30-19-25(5-10-32(30)53-36)42-13-14-51-15-16-52-26-6-8-27-24(17-26)21-47(37(27)50)31-9-12-34(48)45-35(31)49/h3-8,10-11,17-20,31,42H,9,12-16,21H2,1-2H3,(H,45,48,49)
InChIKeyUAUKOGHNIDMVGJ-UHFFFAOYSA-N
MW744.80 g/mol
LogP6.38
Rot. Bonds12

About 3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166024637) has the molecular formula C38H35F3N6O5S and a molecular weight of 744.80 g/mol. Its IUPAC name is 3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166024637
Molecular FormulaC38H35F3N6O5S
Molecular Weight744.80 g/mol
Exact Mass744.23
IUPAC Name3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(C)c1ccc(-c2ccc(-c3nc4cc(NCCOCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)ccc4s3)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C38H35F3N6O5S/c1-46(2)33-11-4-23(20-43-33)22-3-7-28(29(18-22)38(39,40)41)36-44-30-19-25(5-10-32(30)53-36)42-13-14-51-15-16-52-26-6-8-27-24(17-26)21-47(37(27)50)31-9-12-34(48)45-35(31)49/h3-8,10-11,17-20,31,42H,9,12-16,21H2,1-2H3,(H,45,48,49)
InChIKeyUAUKOGHNIDMVGJ-UHFFFAOYSA-N
XLogP6.38
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.80
LogP ≤ 56.38
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'}

Analyze 3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]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-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166024637) is 3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(C)c1ccc(-c2ccc(-c3nc4cc(NCCOCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)ccc4s3)c(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UAUKOGHNIDMVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F3N6O5S/c1-46(2)33-11-4-23(20-43-33)22-3-7-28(29(18-22)38(39,40)41)36-44-30-19-25(5-10-32(30)53-36)42-13-14-51-15-16-52-26-6-8-27-24(17-26)21-47(37(27)50)31-9-12-34(48)45-35(31)49/h3-8,10-11,17-20,31,42H,9,12-16,21H2,1-2H3,(H,45,48,49).
What are the key properties of 3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 744.80 g/mol, XLogP of 6.38, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-5-yl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166024637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).