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

C39H40F3N7O4S — CID 166127134

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

3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-benzothiazol-6-yl]amino]ethyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166127134) has the molecular formula C39H40F3N7O4S and a molecular weight of 759.86 g/mol. Its IUPAC name is 3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-benzothiazol-6-yl]amino]ethyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-benzothiazol-6-yl]amino]ethyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166127134
• Molecular Formula: C39H40F3N7O4S
• Molecular Weight: 759.86 g/mol
• Exact Mass: 759.28
• IUPAC Name: 3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-benzothiazol-6-yl]amino]ethyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CN(CCNc1ccc2c(c1)SC(c1ccc(-c3ccc(N(C)C)nc3)cc1C(F)(F)F)N2)CCOc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C39H40F3N7O4S/c1-47(2)34-12-5-24(21-44-34)23-4-8-29(30(19-23)39(40,41)42)37-45-31-10-6-26(20-33(31)54-37)43-14-15-48(3)16-17-53-27-7-9-28-25(18-27)22-49(38(28)52)32-11-13-35(50)46-36(32)51/h4-10,12,18-21,32,37,43,45H,11,13-17,22H2,1-3H3,(H,46,50,51)
• InChIKey: GQTFJFUSLBJQSM-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.86
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-benzothiazol-6-yl]amino]ethyl-methylamino]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]-2,3-dihydro-1,3-benzothiazol-6-yl]amino]ethyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166127134) is 3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-benzothiazol-6-yl]amino]ethyl-methylamino]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]-2,3-dihydro-1,3-benzothiazol-6-yl]amino]ethyl-methylamino]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]-2,3-dihydro-1,3-benzothiazol-6-yl]amino]ethyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(CCNc1ccc2c(c1)SC(c1ccc(-c3ccc(N(C)C)nc3)cc1C(F)(F)F)N2)CCOc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-benzothiazol-6-yl]amino]ethyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GQTFJFUSLBJQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F3N7O4S/c1-47(2)34-12-5-24(21-44-34)23-4-8-29(30(19-23)39(40,41)42)37-45-31-10-6-26(20-33(31)54-37)43-14-15-48(3)16-17-53-27-7-9-28-25(18-27)22-49(38(28)52)32-11-13-35(50)46-36(32)51/h4-10,12,18-21,32,37,43,45H,11,13-17,22H2,1-3H3,(H,46,50,51).

What are the key properties of 3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-benzothiazol-6-yl]amino]ethyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[2-[2-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-benzothiazol-6-yl]amino]ethyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 759.86 g/mol, XLogP of 6.23, 12 rotatable bonds, 3 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]-2,3-dihydro-1,3-benzothiazol-6-yl]amino]ethyl-methylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166127134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).