[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone

C21H17BrN4O2S — CID 43983016

IUPAC[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)on1)N1CCN(c2nc3ccc(Br)cc3s2)CC1
InChIInChI=1S/C21H17BrN4O2S/c22-15-6-7-16-19(12-15)29-21(23-16)26-10-8-25(9-11-26)20(27)17-13-18(28-24-17)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2
InChIKeyXSKXQWSIMJREED-UHFFFAOYSA-N
MW469.36 g/mol
LogP4.68
Rot. Bonds3

About [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone

[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone (PubChem CID 43983016) has the molecular formula C21H17BrN4O2S and a molecular weight of 469.36 g/mol. Its IUPAC name is [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
PubChem CID43983016
Molecular FormulaC21H17BrN4O2S
Molecular Weight469.36 g/mol
Exact Mass468.03
IUPAC Name[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2ccccc2)on1)N1CCN(c2nc3ccc(Br)cc3s2)CC1
InChIInChI=1S/C21H17BrN4O2S/c22-15-6-7-16-19(12-15)29-21(23-16)26-10-8-25(9-11-26)20(27)17-13-18(28-24-17)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2
InChIKeyXSKXQWSIMJREED-UHFFFAOYSA-N
XLogP4.68
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 18587315
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 43983296
[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 16953782
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 43983010
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 43983029
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 41115533
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone
CID 43981742
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539111
[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 110619740
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 17011323
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044530
ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 157251546

Frequently Asked Questions

What is the IUPAC name of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone (CID 43983016) is [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone is O=C(c1cc(-c2ccccc2)on1)N1CCN(c2nc3ccc(Br)cc3s2)CC1.
What is the InChIKey of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone?
The InChIKey is XSKXQWSIMJREED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2S/c22-15-6-7-16-19(12-15)29-21(23-16)26-10-8-25(9-11-26)20(27)17-13-18(28-24-17)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2.
What are the key properties of [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone?
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone has a molecular weight of 469.36 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 43983016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).