S9W

~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-methanoyl-oxane-4-carboxamide

Created:	2020-11-13
Last modified:	2024-09-27

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1 entries where S9W is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	0
Bond Count	65
Aromatic Bond Count	12

2D diagram of S9W

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Chemical Component Summary
Name	~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-methanoyl-oxane-4-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-methanoyl-oxane-4-carboxamide
Formula	C₂₅ H₃₀ Br N₃ O₃
Molecular Weight	500.428
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Brc1ccc(CN2CCN(CC2)Cc3cccc(NC(=O)C4(CCOCC4)C=O)c3)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)NC(=O)C2(CCOCC2)C=O)CN3CCN(CC3)Cc4ccc(cc4)Br
Canonical SMILES	CACTVS	3.385	Brc1ccc(CN2CCN(CC2)Cc3cccc(NC(=O)C4(CCOCC4)C=O)c3)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)NC(=O)C2(CCOCC2)C=O)CN3CCN(CC3)Cc4ccc(cc4)Br
InChI	InChI	1.03	InChI=1S/C25H30BrN3O3/c26-22-6-4-20(5-7-22)17-28-10-12-29(13-11-28)18-21-2-1-3-23(16-21)27-24(31)25(19-30)8-14-32-15-9-25/h1-7,16,19H,8-15,17-18H2,(H,27,31)
InChIKey	InChI	1.03	PPXXFRMHSKGYSK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	156022759

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