SOI

~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)piperidine-4-carboxamide

Created:	2022-12-19
Last modified:	2023-08-02

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1 entries where SOI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	17

2D diagram of SOI

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Chemical Component Summary
Name	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)piperidine-4-carboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-4-(4-chloranylphenoxy)piperidine-4-carboxamide
Formula	C₂₃ H₂₃ Cl N₄ O₂ S
Molecular Weight	454.972
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCNCC3)Oc4ccc(Cl)cc4)c2
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)NC(=O)C2(CCNCC2)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N
Canonical SMILES	CACTVS	3.385	NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCNCC3)Oc4ccc(Cl)cc4)c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C3(CCNCC3)Oc4ccc(cc4)Cl)\N
InChI	InChI	1.06	InChI=1S/C23H23ClN4O2S/c24-17-4-6-19(7-5-17)30-23(8-10-27-11-9-23)22(29)28-18-3-1-2-15(12-18)16-13-20(21(25)26)31-14-16/h1-7,12-14,27H,8-11H2,(H3,25,26)(H,28,29)
InChIKey	InChI	1.06	CWBWQQLFHVBCFD-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	168433036

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.