4-[[3-(4-fluorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-(2-methoxyethyl)-N-methylbutan-1-amine

C21H25FN2O2S — CID 22313955

IUPAC4-[[3-(4-fluorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-(2-methoxyethyl)-N-methylbutan-1-amine
SMILESCOCCN(C)CCCCOc1ccc2c(-c3ccc(F)cc3)nsc2c1
InChIInChI=1S/C21H25FN2O2S/c1-24(12-14-25-2)11-3-4-13-26-18-9-10-19-20(15-18)27-23-21(19)16-5-7-17(22)8-6-16/h5-10,15H,3-4,11-14H2,1-2H3
InChIKeyULBREWVNHQKWIV-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.84
Rot. Bonds10

About 4-[[3-(4-fluorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-(2-methoxyethyl)-N-methylbutan-1-amine

4-[[3-(4-fluorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-(2-methoxyethyl)-N-methylbutan-1-amine (PubChem CID 22313955) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-[[3-(4-fluorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-(2-methoxyethyl)-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-[[3-(4-fluorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-(2-methoxyethyl)-N-methylbutan-1-amine
PubChem CID22313955
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name4-[[3-(4-fluorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-(2-methoxyethyl)-N-methylbutan-1-amine
SMILESCOCCN(C)CCCCOc1ccc2c(-c3ccc(F)cc3)nsc2c1
InChIInChI=1S/C21H25FN2O2S/c1-24(12-14-25-2)11-3-4-13-26-18-9-10-19-20(15-18)27-23-21(19)16-5-7-17(22)8-6-16/h5-10,15H,3-4,11-14H2,1-2H3
InChIKeyULBREWVNHQKWIV-UHFFFAOYSA-N
XLogP4.84
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-fluorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-(2-methoxyethyl)-N-methylbutan-1-amine?
The IUPAC name of 4-[[3-(4-fluorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-(2-methoxyethyl)-N-methylbutan-1-amine (CID 22313955) is 4-[[3-(4-fluorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-(2-methoxyethyl)-N-methylbutan-1-amine.
What is the SMILES notation for 4-[[3-(4-fluorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-(2-methoxyethyl)-N-methylbutan-1-amine?
The canonical SMILES for 4-[[3-(4-fluorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-(2-methoxyethyl)-N-methylbutan-1-amine is COCCN(C)CCCCOc1ccc2c(-c3ccc(F)cc3)nsc2c1.
What is the InChIKey of 4-[[3-(4-fluorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-(2-methoxyethyl)-N-methylbutan-1-amine?
The InChIKey is ULBREWVNHQKWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c1-24(12-14-25-2)11-3-4-13-26-18-9-10-19-20(15-18)27-23-21(19)16-5-7-17(22)8-6-16/h5-10,15H,3-4,11-14H2,1-2H3.
What are the key properties of 4-[[3-(4-fluorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-(2-methoxyethyl)-N-methylbutan-1-amine?
4-[[3-(4-fluorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-(2-methoxyethyl)-N-methylbutan-1-amine has a molecular weight of 388.51 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-fluorophenyl)-1,2-benzothiazol-6-yl]oxy]-N-(2-methoxyethyl)-N-methylbutan-1-amine is sourced from PubChem (CID 22313955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).