3F3

4-[(2-{5-[(3-METHOXYPHENYL)METHYL]-1,3,4-OXADIAZOL-2-YL}-1-BENZOTHIOPHEN-3-YL)OXY]PIPERIDINE

Created:	2013-10-08
Last modified:	2014-04-28

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1 entries where 3F3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	21

2D diagram of 3F3

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Chemical Component Summary
Name	4-[(2-{5-[(3-METHOXYPHENYL)METHYL]-1,3,4-OXADIAZOL-2-YL}-1-BENZOTHIOPHEN-3-YL)OXY]PIPERIDINE
Systematic Name (OpenEye OEToolkits)	2-[(3-methoxyphenyl)methyl]-5-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-1,3,4-oxadiazole
Formula	C₂₃ H₂₃ N₃ O₃ S
Molecular Weight	421.512
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1cccc(c1)Cc2nnc(o2)c5sc3ccccc3c5OC4CCNCC4)C
SMILES	CACTVS	3.385	COc1cccc(Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5)c1
SMILES	OpenEye OEToolkits	1.7.6	COc1cccc(c1)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5
Canonical SMILES	CACTVS	3.385	COc1cccc(Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1cccc(c1)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5
InChI	InChI	1.03	InChI=1S/C23H23N3O3S/c1-27-17-6-4-5-15(13-17)14-20-25-26-23(29-20)22-21(28-16-9-11-24-12-10-16)18-7-2-3-8-1918)30-22/h2-8,13,16,24H,9-12,14H2,1H3
InChIKey	InChI	1.03	RWKJYYGODHUKPP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	73386635
ChEMBL	CHEMBL3237428

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.