2-[ethyl-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol

C22H25F3N2O2S — CID 10181629

IUPAC2-[ethyl-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol
SMILESCCN(CCO)CCCCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1
InChIInChI=1S/C22H25F3N2O2S/c1-2-27(12-13-28)11-3-4-14-29-18-9-10-19-20(15-18)30-26-21(19)16-5-7-17(8-6-16)22(23,24)25/h5-10,15,28H,2-4,11-14H2,1H3
InChIKeyUZVJQRKJSYUQPR-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.46
Rot. Bonds10

About 2-[ethyl-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol

2-[ethyl-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol (PubChem CID 10181629) has the molecular formula C22H25F3N2O2S and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[ethyl-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol.

Molecular Properties

Compound Name2-[ethyl-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol
PubChem CID10181629
Molecular FormulaC22H25F3N2O2S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC Name2-[ethyl-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol
SMILESCCN(CCO)CCCCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1
InChIInChI=1S/C22H25F3N2O2S/c1-2-27(12-13-28)11-3-4-14-29-18-9-10-19-20(15-18)30-26-21(19)16-5-7-17(8-6-16)22(23,24)25/h5-10,15,28H,2-4,11-14H2,1H3
InChIKeyUZVJQRKJSYUQPR-UHFFFAOYSA-N
XLogP5.46
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine
CID 445992
N-allyl-4-(3-(4-bromophenyl)benzo[d]isothiazol-6-yloxy)-N-methylbutan-1-amine
CID 22314173
2-((4-(3-(4-Bromophenyl)benzo[d]isothiazol-6-yloxy)butyl)(ethyl)amino)ethanol hydrochloride
CID 10138707
4-[4-[[3-(4-Bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine;hydrobromide
CID 44570940
2-[4-[[3-(4-Bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride
CID 44570981
N-(4-(3-(4-bromophenyl)benzo[d]isothiazol-6-yloxy)butyl)-N-(2-hydroxyethyl)acetamide
CID 44571035
Dimethyl-{4-[3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yloxy]-butyl}-amine
CID 10178751
3-(4-Bromo-phenyl)-6-(4-morpholin-4-yl-butoxy)-benzo[d]isothiazole
CID 22313933
Ethyl-(2-fluoro-ethyl)-{4-[3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yloxy]-butyl}-amine
CID 22313945
6-Methoxy-3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazole
CID 22313952
{4-[3-(4-Fluoro-phenyl)-benzo[d]isothiazol-6-yloxy]-butyl}-(2-methoxy-ethyl)-methyl-amine
CID 22313955
6-[4-(Azetidin-1-yl)butoxy]-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole
CID 22313966

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol?
The IUPAC name of 2-[ethyl-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol (CID 10181629) is 2-[ethyl-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol.
What is the SMILES notation for 2-[ethyl-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol?
The canonical SMILES for 2-[ethyl-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol is CCN(CCO)CCCCOc1ccc2c(-c3ccc(C(F)(F)F)cc3)nsc2c1.
What is the InChIKey of 2-[ethyl-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol?
The InChIKey is UZVJQRKJSYUQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O2S/c1-2-27(12-13-28)11-3-4-14-29-18-9-10-19-20(15-18)30-26-21(19)16-5-7-17(8-6-16)22(23,24)25/h5-10,15,28H,2-4,11-14H2,1H3.
What are the key properties of 2-[ethyl-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol?
2-[ethyl-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol has a molecular weight of 438.52 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol is sourced from PubChem (CID 10181629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).