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Summary Geometry Related PDB entries

09H

Summary

Name:	2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
Formula:	C22 H22 N4 O2 S
Formal charge:	0
Formula weight:	406.501 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(piperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
OpenEye OEToolkits	1.7.2	2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1nc(sc1)c3cc2c(OCC2)cc3)Nc5ccccc5N4CCNCC4
InChI	InChI	1.03	InChI=1S/C22H22N4O2S/c27-21(24-17-3-1-2-4-19(17)26-10-8-23-9-11-26)18-14-29-22(25-18)16-5-6-20-15(13-16)7-12-28-20/h1-6,13-14,23H,7-12H2,(H,24,27)
InChIKey	InChI	1.03	WRGSHXQBWJUKQD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	O=C(Nc1ccccc1N2CCNCC2)c3csc(n3)c4ccc5OCCc5c4
SMILES	CACTVS	3.370	O=C(Nc1ccccc1N2CCNCC2)c3csc(n3)c4ccc5OCCc5c4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc(c(c1)NC(=O)c2csc(n2)c3ccc4c(c3)CCO4)N5CCNCC5
SMILES	OpenEye OEToolkits	1.7.2	c1ccc(c(c1)NC(=O)c2csc(n2)c3ccc4c(c3)CCO4)N5CCNCC5

225158

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