6-[4-(azetidin-1-yl)butoxy]-3-(4-bromophenyl)-1,2-benzothiazole

C20H21BrN2OS — CID 22314121

IUPAC6-[4-(azetidin-1-yl)butoxy]-3-(4-bromophenyl)-1,2-benzothiazole
SMILESBrc1ccc(-c2nsc3cc(OCCCCN4CCC4)ccc23)cc1
InChIInChI=1S/C20H21BrN2OS/c21-16-6-4-15(5-7-16)20-18-9-8-17(14-19(18)25-22-20)24-13-2-1-10-23-11-3-12-23/h4-9,14H,1-3,10-13H2
InChIKeyQOOHFWYXYUUMAF-UHFFFAOYSA-N
MW417.37 g/mol
LogP5.59
Rot. Bonds7

About 6-[4-(azetidin-1-yl)butoxy]-3-(4-bromophenyl)-1,2-benzothiazole

6-[4-(azetidin-1-yl)butoxy]-3-(4-bromophenyl)-1,2-benzothiazole (PubChem CID 22314121) has the molecular formula C20H21BrN2OS and a molecular weight of 417.37 g/mol. Its IUPAC name is 6-[4-(azetidin-1-yl)butoxy]-3-(4-bromophenyl)-1,2-benzothiazole.

Molecular Properties

Compound Name6-[4-(azetidin-1-yl)butoxy]-3-(4-bromophenyl)-1,2-benzothiazole
PubChem CID22314121
Molecular FormulaC20H21BrN2OS
Molecular Weight417.37 g/mol
Exact Mass416.06
IUPAC Name6-[4-(azetidin-1-yl)butoxy]-3-(4-bromophenyl)-1,2-benzothiazole
SMILESBrc1ccc(-c2nsc3cc(OCCCCN4CCC4)ccc23)cc1
InChIInChI=1S/C20H21BrN2OS/c21-16-6-4-15(5-7-16)20-18-9-8-17(14-19(18)25-22-20)24-13-2-1-10-23-11-3-12-23/h4-9,14H,1-3,10-13H2
InChIKeyQOOHFWYXYUUMAF-UHFFFAOYSA-N
XLogP5.59
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.37
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine
CID 22314143
2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-(2-hydroxyethyl)amino]ethanol
CID 10226776
N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine
CID 70009806
2,3,7,8-tetrakis[4-(4-piperidin-1-ylbutoxy)phenyl]pyrazino[2,3-g]quinoxaline
CID 163198870
1-[6-(4-bromophenoxy)hexyl]piperidine;oxalic acid
CID 146051025
1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine
CID 2267460
2-[ethyl-[4-[[3-(4-morpholin-4-ylphenyl)-1,2-benzothiazol-6-yl]oxy]butyl]amino]ethanol
CID 22314190
1-[4-(3-bromophenoxy)butyl]piperidine
CID 2297384
1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine
CID 56955385
1-[3-[7-(3-pyrrolidin-1-ylpropoxy)dibenzothiophen-2-yl]oxypropyl]pyrrolidine
CID 67163765
2,6-bis[3-(azetidin-1-yl)propoxy]thioxanthen-9-one
CID 57439620
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856

Frequently Asked Questions

What is the IUPAC name of 6-[4-(azetidin-1-yl)butoxy]-3-(4-bromophenyl)-1,2-benzothiazole?
The IUPAC name of 6-[4-(azetidin-1-yl)butoxy]-3-(4-bromophenyl)-1,2-benzothiazole (CID 22314121) is 6-[4-(azetidin-1-yl)butoxy]-3-(4-bromophenyl)-1,2-benzothiazole.
What is the SMILES notation for 6-[4-(azetidin-1-yl)butoxy]-3-(4-bromophenyl)-1,2-benzothiazole?
The canonical SMILES for 6-[4-(azetidin-1-yl)butoxy]-3-(4-bromophenyl)-1,2-benzothiazole is Brc1ccc(-c2nsc3cc(OCCCCN4CCC4)ccc23)cc1.
What is the InChIKey of 6-[4-(azetidin-1-yl)butoxy]-3-(4-bromophenyl)-1,2-benzothiazole?
The InChIKey is QOOHFWYXYUUMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2OS/c21-16-6-4-15(5-7-16)20-18-9-8-17(14-19(18)25-22-20)24-13-2-1-10-23-11-3-12-23/h4-9,14H,1-3,10-13H2.
What are the key properties of 6-[4-(azetidin-1-yl)butoxy]-3-(4-bromophenyl)-1,2-benzothiazole?
6-[4-(azetidin-1-yl)butoxy]-3-(4-bromophenyl)-1,2-benzothiazole has a molecular weight of 417.37 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(azetidin-1-yl)butoxy]-3-(4-bromophenyl)-1,2-benzothiazole is sourced from PubChem (CID 22314121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).