4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline

C20H25N3O3S — CID 172537261

IUPAC4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc3ccc(OCCOCCOCN)cc3s2)cc1
InChIInChI=1S/C20H25N3O3S/c1-23(2)16-5-3-15(4-6-16)20-22-18-8-7-17(13-19(18)27-20)26-12-11-24-9-10-25-14-21/h3-8,13H,9-12,14,21H2,1-2H3
InChIKeyLQUWYZBFOLIVKP-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.36
Rot. Bonds10

About 4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline

4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline (PubChem CID 172537261) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline
PubChem CID172537261
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nc3ccc(OCCOCCOCN)cc3s2)cc1
InChIInChI=1S/C20H25N3O3S/c1-23(2)16-5-3-15(4-6-16)20-22-18-8-7-17(13-19(18)27-20)26-12-11-24-9-10-25-14-21/h3-8,13H,9-12,14,21H2,1-2H3
InChIKeyLQUWYZBFOLIVKP-UHFFFAOYSA-N
XLogP3.36
TPSA69.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[6-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline
CID 172537270
2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol
CID 68933643
(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
CID 122413470
2-[[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]oxy]ethanamine
CID 82190051
4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-N-methylaniline
CID 75238702
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
CID 102049010
N,N-dimethyl-4-[6-[(2S)-2-(oxan-2-yloxy)butoxy]-1,3-benzothiazol-2-yl]aniline
CID 122413473
3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
CID 82189994
ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite
CID 144970959
3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine
CID 62597588
N,N-dimethyl-4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]aniline
CID 25212461
2-methyl-1-[(2-pyridin-4-yl-1,3-benzothiazol-6-yl)oxy]propan-2-amine
CID 82190090

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline (CID 172537261) is 4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2nc3ccc(OCCOCCOCN)cc3s2)cc1.
What is the InChIKey of 4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline?
The InChIKey is LQUWYZBFOLIVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-23(2)16-5-3-15(4-6-16)20-22-18-8-7-17(13-19(18)27-20)26-12-11-24-9-10-25-14-21/h3-8,13H,9-12,14,21H2,1-2H3.
What are the key properties of 4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline?
4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline has a molecular weight of 387.51 g/mol, XLogP of 3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[2-(aminomethoxy)ethoxy]ethoxy]-1,3-benzothiazol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 172537261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).