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Summary Geometry Related PDB entries

731

Summary

Name:	[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{H}-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
Formula:	C19 H21 N5 O S
Formal charge:	0
Formula weight:	367.468 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{H}-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H21N5OS/c1-13-18(26-14(2)20-13)16-12-17(22-21-16)19(25)24-10-8-23(9-11-24)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,21,22)
InChIKey	InChI	1.03	XLKHZSCZDIPGBV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1sc(c(C)n1)c2[nH]nc(c2)C(=O)N3CCN(CC3)c4ccccc4
SMILES	CACTVS	3.385	Cc1sc(c(C)n1)c2[nH]nc(c2)C(=O)N3CCN(CC3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	Cc1c(sc(n1)C)c2cc(n[nH]2)C(=O)N3CCN(CC3)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.5	Cc1c(sc(n1)C)c2cc(n[nH]2)C(=O)N3CCN(CC3)c4ccccc4

221371

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