5-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;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

C75H67F7N10O10S2 — CID 167636118

IUPAC5-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;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
SMILESC.C=C1CCC(N2Cc3cc(OCCOCCNc4cc(-c5ccc(-c6nc7ccc(F)cc7s6)c(C(F)(F)F)c5)ccn4)ccc3C2=O)C(=O)N1.COc1ccc2nc(-c3ccc(-c4ccnc(NCCOCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)c4)cc3C(F)(F)F)sc2c1
InChIInChI=1S/C37H31F4N5O4S.C37H32F3N5O6S.CH4/c1-21-2-9-31(34(47)44-21)46-20-24-16-26(5-7-27(24)36(46)48)50-15-14-49-13-12-43-33-18-23(10-11-42-33)22-3-6-28(29(17-22)37(39,40)41)35-45-30-8-4-25(38)19-32(30)51-35;1-49-24-4-7-29-31(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;/h3-8,10-11,16-19,31H,1-2,9,12-15,20H2,(H,42,43)(H,44,47);2-7,10-11,16-19,30H,8-9,12-15,20H2,1H3,(H,41,42)(H,44,46,47);1H4
InChIKeyOMOUNKRDGUQFIA-UHFFFAOYSA-N
MW1465.54 g/mol
LogP14.40
Rot. Bonds23

About 5-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;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

5-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;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 167636118) has the molecular formula C75H67F7N10O10S2 and a molecular weight of 1465.54 g/mol. Its IUPAC name is 5-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;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 Name5-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;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 CID167636118
Molecular FormulaC75H67F7N10O10S2
Molecular Weight1465.54 g/mol
Exact Mass1464.44
IUPAC Name5-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;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
SMILESC.C=C1CCC(N2Cc3cc(OCCOCCNc4cc(-c5ccc(-c6nc7ccc(F)cc7s6)c(C(F)(F)F)c5)ccn4)ccc3C2=O)C(=O)N1.COc1ccc2nc(-c3ccc(-c4ccnc(NCCOCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)c4)cc3C(F)(F)F)sc2c1
InChIInChI=1S/C37H31F4N5O4S.C37H32F3N5O6S.CH4/c1-21-2-9-31(34(47)44-21)46-20-24-16-26(5-7-27(24)36(46)48)50-15-14-49-13-12-43-33-18-23(10-11-42-33)22-3-6-28(29(17-22)37(39,40)41)35-45-30-8-4-25(38)19-32(30)51-35;1-49-24-4-7-29-31(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;/h3-8,10-11,16-19,31H,1-2,9,12-15,20H2,(H,42,43)(H,44,47);2-7,10-11,16-19,30H,8-9,12-15,20H2,1H3,(H,41,42)(H,44,46,47);1H4
InChIKeyOMOUNKRDGUQFIA-UHFFFAOYSA-N
XLogP14.40
TPSA237.66 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001465.54
LogP ≤ 514.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;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 5-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;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 5-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;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 167636118) is 5-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;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 5-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;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 5-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;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 C.C=C1CCC(N2Cc3cc(OCCOCCNc4cc(-c5ccc(-c6nc7ccc(F)cc7s6)c(C(F)(F)F)c5)ccn4)ccc3C2=O)C(=O)N1.COc1ccc2nc(-c3ccc(-c4ccnc(NCCOCCOc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)c4)cc3C(F)(F)F)sc2c1.
What is the InChIKey of 5-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;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 OMOUNKRDGUQFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31F4N5O4S.C37H32F3N5O6S.CH4/c1-21-2-9-31(34(47)44-21)46-20-24-16-26(5-7-27(24)36(46)48)50-15-14-49-13-12-43-33-18-23(10-11-42-33)22-3-6-28(29(17-22)37(39,40)41)35-45-30-8-4-25(38)19-32(30)51-35;1-49-24-4-7-29-31(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;/h3-8,10-11,16-19,31H,1-2,9,12-15,20H2,(H,42,43)(H,44,47);2-7,10-11,16-19,30H,8-9,12-15,20H2,1H3,(H,41,42)(H,44,46,47);1H4.
What are the key properties of 5-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;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?
5-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;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 1465.54 g/mol, XLogP of 14.40, 23 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[[4-[4-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane;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 167636118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).