370

4-[(2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}-1-benzothiophen-3-yl)oxy]piperidine

Created:	2013-10-08
Last modified:	2014-04-02

Find Related PDB Entry
1 entries where 370 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	0
Bond Count	56
Aromatic Bond Count	20

2D diagram of 370

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-[(2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}-1-benzothiophen-3-yl)oxy]piperidine
Systematic Name (OpenEye OEToolkits)	2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole
Formula	C₂₁ H₂₃ N₅ O₂ S
Molecular Weight	409.505
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1nc(c(c1C)Cc2nnc(o2)c5sc3ccccc3c5OC4CCNCC4)C
SMILES	CACTVS	3.385	Cc1[nH]nc(C)c1Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(n[nH]1)C)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5
Canonical SMILES	CACTVS	3.385	Cc1[nH]nc(C)c1Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(n[nH]1)C)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5
InChI	InChI	1.03	InChI=1S/C21H23N5O2S/c1-12-16(13(2)24-23-12)11-18-25-26-21(28-18)20-19(27-14-7-9-22-10-8-14)15-5-3-4-6-17(15)29-20/h3-6,14,22H,7-11H2,1-2H3,(H,23,24)
InChIKey	InChI	1.03	BSFSQCSQIOYTCL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71573457
ChEMBL	CHEMBL3237436

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.