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

C37H32F3N5O6S — CID 164944054

IUPAC3-[6-[2-[2-[[4-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc2nc(-c3ccc(-c4ccnc(NCCOCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)c4)cc3C(F)(F)F)sc2c1
InChIInChI=1S/C37H32F3N5O6S/c1-49-24-4-7-29-31(19-24)52-35(43-29)27-5-2-21(17-28(27)37(38,39)40)22-10-11-41-32(18-22)42-12-13-50-14-15-51-25-3-6-26-23(16-25)20-45(36(26)48)30-8-9-33(46)44-34(30)47/h2-7,10-11,16-19,30H,8-9,12-15,20H2,1H3,(H,41,42)(H,44,46,47)
InChIKeyKKXWAPBVJKYDCS-UHFFFAOYSA-N
MW731.75 g/mol
LogP6.32
Rot. Bonds12

About 3-[6-[2-[2-[[4-[4-(6-methoxy-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-methoxy-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 164944054) has the molecular formula C37H32F3N5O6S and a molecular weight of 731.75 g/mol. Its IUPAC name is 3-[6-[2-[2-[[4-[4-(6-methoxy-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-methoxy-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID164944054
Molecular FormulaC37H32F3N5O6S
Molecular Weight731.75 g/mol
Exact Mass731.20
IUPAC Name3-[6-[2-[2-[[4-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc2nc(-c3ccc(-c4ccnc(NCCOCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)c4)cc3C(F)(F)F)sc2c1
InChIInChI=1S/C37H32F3N5O6S/c1-49-24-4-7-29-31(19-24)52-35(43-29)27-5-2-21(17-28(27)37(38,39)40)22-10-11-41-32(18-22)42-12-13-50-14-15-51-25-3-6-26-23(16-25)20-45(36(26)48)30-8-9-33(46)44-34(30)47/h2-7,10-11,16-19,30H,8-9,12-15,20H2,1H3,(H,41,42)(H,44,46,47)
InChIKeyKKXWAPBVJKYDCS-UHFFFAOYSA-N
XLogP6.32
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.75
LogP ≤ 56.32
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-[[4-[4-(6-methoxy-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-methoxy-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-methoxy-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164944054) is 3-[6-[2-[2-[[4-[4-(6-methoxy-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-methoxy-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-methoxy-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccc2nc(-c3ccc(-c4ccnc(NCCOCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)c4)cc3C(F)(F)F)sc2c1.
What is the InChIKey of 3-[6-[2-[2-[[4-[4-(6-methoxy-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 KKXWAPBVJKYDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F3N5O6S/c1-49-24-4-7-29-31(19-24)52-35(43-29)27-5-2-21(17-28(27)37(38,39)40)22-10-11-41-32(18-22)42-12-13-50-14-15-51-25-3-6-26-23(16-25)20-45(36(26)48)30-8-9-33(46)44-34(30)47/h2-7,10-11,16-19,30H,8-9,12-15,20H2,1H3,(H,41,42)(H,44,46,47).
What are the key properties of 3-[6-[2-[2-[[4-[4-(6-methoxy-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-methoxy-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 731.75 g/mol, XLogP of 6.32, 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-[[4-[4-(6-methoxy-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 164944054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).