N-[3-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]amino]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]acetamide

C39H36F3N7O5S — CID 166024642

IUPACN-[3-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]amino]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]acetamide
SMILESCN(C)c1ccc(-c2ccc(-c3nc4ccc(NCCCNC(=O)COc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)cc4s3)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C39H36F3N7O5S/c1-48(2)33-12-5-23(19-45-33)22-4-8-28(29(17-22)39(40,41)42)37-46-30-10-6-25(18-32(30)55-37)43-14-3-15-44-35(51)21-54-26-7-9-27-24(16-26)20-49(38(27)53)31-11-13-34(50)47-36(31)52/h4-10,12,16-19,31,43H,3,11,13-15,20-21H2,1-2H3,(H,44,51)(H,47,50,52)
InChIKeyZJNUXJVMRJIGIS-UHFFFAOYSA-N
MW771.82 g/mol
LogP5.87
Rot. Bonds12

About N-[3-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]amino]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]acetamide

N-[3-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]amino]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]acetamide (PubChem CID 166024642) has the molecular formula C39H36F3N7O5S and a molecular weight of 771.82 g/mol. Its IUPAC name is N-[3-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]amino]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]acetamide.

Molecular Properties

Compound NameN-[3-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]amino]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]acetamide
PubChem CID166024642
Molecular FormulaC39H36F3N7O5S
Molecular Weight771.82 g/mol
Exact Mass771.25
IUPAC NameN-[3-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]amino]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]acetamide
SMILESCN(C)c1ccc(-c2ccc(-c3nc4ccc(NCCCNC(=O)COc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)cc4s3)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C39H36F3N7O5S/c1-48(2)33-12-5-23(19-45-33)22-4-8-28(29(17-22)39(40,41)42)37-46-30-10-6-25(18-32(30)55-37)43-14-3-15-44-35(51)21-54-26-7-9-27-24(16-26)20-49(38(27)53)31-11-13-34(50)47-36(31)52/h4-10,12,16-19,31,43H,3,11,13-15,20-21H2,1-2H3,(H,44,51)(H,47,50,52)
InChIKeyZJNUXJVMRJIGIS-UHFFFAOYSA-N
XLogP5.87
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.82
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]amino]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]amino]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]acetamide?
The IUPAC name of N-[3-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]amino]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]acetamide (CID 166024642) is N-[3-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]amino]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]acetamide.
What is the SMILES notation for N-[3-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]amino]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]acetamide?
The canonical SMILES for N-[3-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]amino]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]acetamide is CN(C)c1ccc(-c2ccc(-c3nc4ccc(NCCCNC(=O)COc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)cc4s3)c(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[3-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]amino]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]acetamide?
The InChIKey is ZJNUXJVMRJIGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3N7O5S/c1-48(2)33-12-5-23(19-45-33)22-4-8-28(29(17-22)39(40,41)42)37-46-30-10-6-25(18-32(30)55-37)43-14-3-15-44-35(51)21-54-26-7-9-27-24(16-26)20-49(38(27)53)31-11-13-34(50)47-36(31)52/h4-10,12,16-19,31,43H,3,11,13-15,20-21H2,1-2H3,(H,44,51)(H,47,50,52).
What are the key properties of N-[3-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]amino]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]acetamide?
N-[3-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]amino]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]acetamide has a molecular weight of 771.82 g/mol, XLogP of 5.87, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-[6-(dimethylamino)-3-pyridinyl]-2-(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]amino]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]acetamide is sourced from PubChem (CID 166024642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).