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Summary Geometry Related PDB entries

YNE

Summary

Name:	2-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazole
Formula:	C22 H25 N5 O2 S
Formal charge:	0
Formula weight:	423.531 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(2-{5-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl}-1-benzothiophen-3-yl)oxy]piperidine
OpenEye OEToolkits	1.9.2	2-(3-piperidin-4-yloxy-1-benzothiophen-2-yl)-5-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,3,4-oxadiazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1n(c(c(c1C)Cc2nnc(o2)c5sc3ccccc3c5OC4CCNCC4)C)C
InChI	InChI	1.03	InChI=1S/C22H25N5O2S/c1-13-17(14(2)27(3)26-13)12-19-24-25-22(29-19)21-20(28-15-8-10-23-11-9-15)16-6-4-5-7-18(16)30-21/h4-7,15,23H,8-12H2,1-3H3
InChIKey	InChI	1.03	XZORQADPEUSNQJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(C)c(Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5)c1C
SMILES	CACTVS	3.385	Cn1nc(C)c(Cc2oc(nn2)c3sc4ccccc4c3OC5CCNCC5)c1C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(c(n(n1)C)C)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(n(n1)C)C)Cc2nnc(o2)c3c(c4ccccc4s3)OC5CCNCC5

248636

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