General Information of the Compound
Compound ID
CP0434904
Compound Name
4-(4-isopropylphenylsulfonyl)-2-(piperazin-1-yl)benzo[d]oxazole
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Structure
Formula
C20H23N3O3S
Molecular Weight
385.489
Canonical SMILES
CC(C)c1ccc(cc1)S(=O)(=O)c1cccc2oc(nc12)N1CCNCC1
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InChI
InChI=1S/C20H23N3O3S/c1-14(2)15-6-8-16(9-7-15)27(24,25)18-5-3-4-17-19(18)22-20(26-17)23-12-10-21-11-13-23/h3-9,14,21H,10-13H2,1-2H3
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InChIKey
XUOKRGMHZQARTR-UHFFFAOYSA-N
Physicochemical Property
logP
3.1936
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
75.44
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
27

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 24784325
SID: 49708718
ChEMBL ID
CHEMBL459347
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01354, 5-hydroxytryptamine receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 22 nM
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