4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine;hydrobromide

C21H24Br2N2O2S — CID 44570940

IUPAC4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine;hydrobromide
SMILESBr.Brc1ccc(-c2nsc3cc(OCCCCN4CCOCC4)ccc23)cc1
InChIInChI=1S/C21H23BrN2O2S.BrH/c22-17-5-3-16(4-6-17)21-19-8-7-18(15-20(19)27-23-21)26-12-2-1-9-24-10-13-25-14-11-24;/h3-8,15H,1-2,9-14H2;1H
InChIKeyFOANQOFFHVSUJG-UHFFFAOYSA-N
MW528.31 g/mol
LogP5.79
Rot. Bonds7

About 4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine;hydrobromide

4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine;hydrobromide (PubChem CID 44570940) has the molecular formula C21H24Br2N2O2S and a molecular weight of 528.31 g/mol. Its IUPAC name is 4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine;hydrobromide.

Molecular Properties

Compound Name4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine;hydrobromide
PubChem CID44570940
Molecular FormulaC21H24Br2N2O2S
Molecular Weight528.31 g/mol
Exact Mass525.99
IUPAC Name4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine;hydrobromide
SMILESBr.Brc1ccc(-c2nsc3cc(OCCCCN4CCOCC4)ccc23)cc1
InChIInChI=1S/C21H23BrN2O2S.BrH/c22-17-5-3-16(4-6-17)21-19-8-7-18(15-20(19)27-23-21)26-12-2-1-9-24-10-13-25-14-11-24;/h3-8,15H,1-2,9-14H2;1H
InChIKeyFOANQOFFHVSUJG-UHFFFAOYSA-N
XLogP5.79
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.31
LogP ≤ 55.79
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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Related Compounds

N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine
CID 445992
N-{6-[4-(6-Bromo-1,2-benzisothiazol-3-YL)phenoxy]hexyl}-N-methyl-2-propen-1-amine
CID 445991
N-allyl-4-(3-(4-bromophenyl)benzo[d]isothiazol-6-yloxy)-N-methylbutan-1-amine
CID 22314173
Allyl-{4-[4-(6-bromo-benzo[d]isothiazol-3-yl)-phenoxy]-but-2-enyl}-methyl-amine
CID 44306091
2-((4-(3-(4-Bromophenyl)benzo[d]isothiazol-6-yloxy)butyl)(ethyl)amino)ethanol hydrochloride
CID 10138707
6-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylhexan-1-amine;(E)-but-2-enedioic acid
CID 44341780
6-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine;(E)-but-2-enedioic acid
CID 44341981
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
Allyl-(4-[4-(6-bromo-benzo[d]isothiazol-3-yl)-phenoxy]-but-2-enyl)-methyl-amine
CID 67684497
Dimethyl-{4-[3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yloxy]-butyl}-amine
CID 10178751
2-(Ethyl-{4-[3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yloxy]-butyl}-amino)-ethanol
CID 10181629

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine;hydrobromide?
The IUPAC name of 4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine;hydrobromide (CID 44570940) is 4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine;hydrobromide.
What is the SMILES notation for 4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine;hydrobromide?
The canonical SMILES for 4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine;hydrobromide is Br.Brc1ccc(-c2nsc3cc(OCCCCN4CCOCC4)ccc23)cc1.
What is the InChIKey of 4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine;hydrobromide?
The InChIKey is FOANQOFFHVSUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2S.BrH/c22-17-5-3-16(4-6-17)21-19-8-7-18(15-20(19)27-23-21)26-12-2-1-9-24-10-13-25-14-11-24;/h3-8,15H,1-2,9-14H2;1H.
What are the key properties of 4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine;hydrobromide?
4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine;hydrobromide has a molecular weight of 528.31 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine;hydrobromide is sourced from PubChem (CID 44570940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).