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Summary Geometry Related PDB entries

A1JN0

Summary

Name:	~{N}-[3-(diethylamino)propyl]-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide
Formula:	C24 H34 N6 O S
Formal charge:	0
Formula weight:	454.631 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[3-(diethylamino)propyl]-1-[6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H34N6OS/c1-4-28(5-2)14-6-13-25-22(31)20-11-15-29(16-12-20)24-27-30-17-21(26-23(30)32-24)19-9-7-18(3)8-10-19/h7-10,17,20H,4-6,11-16H2,1-3H3,(H,25,31)
InChIKey	InChI	1.06	SQIJMYYLWKQPLM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)CCCNC(=O)C1CCN(CC1)c2sc3nc(cn3n2)c4ccc(C)cc4
SMILES	CACTVS	3.385	CCN(CC)CCCNC(=O)C1CCN(CC1)c2sc3nc(cn3n2)c4ccc(C)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN(CC)CCCNC(=O)C1CCN(CC1)c2nn3cc(nc3s2)c4ccc(cc4)C
SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)CCCNC(=O)C1CCN(CC1)c2nn3cc(nc3s2)c4ccc(cc4)C

250835

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