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S8O

Summary
Name:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclohexane-1-carboxamide
Formula:C24 H24 Cl N3 O2 S
Formal charge:0
Formula weight:453.984 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits3.1.0.0~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclohexane-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C24H24ClN3O2S/c25-18-7-9-20(10-8-18)30-24(11-2-1-3-12-24)23(29)28-19-6-4-5-16(13-19)17-14-21(22(26)27)31-15-17/h4-10,13-15H,1-3,11-12H2,(H3,26,27)(H,28,29)
InChIKeyInChI1.06BCUGHKZCCBCPSF-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCCCC3)Oc4ccc(Cl)cc4)c2
SMILESCACTVS3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCCCC3)Oc4ccc(Cl)cc4)c2
SMILES_CANONICALOpenEye OEToolkits3.1.0.0[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C3(CCCCC3)Oc4ccc(cc4)Cl)/N
SMILESOpenEye OEToolkits3.1.0.0c1cc(cc(c1)NC(=O)C2(CCCCC2)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N

222415

PDB entries from 2024-07-10

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