5H4

N-[3-({ethyl[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-carboximidamide

Created:	2013-04-26
Last modified:	2014-02-12

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3 entries where 5H4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	17

2D diagram of 5H4

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Chemical Component Summary
Name	N-[3-({ethyl[2-(3-fluorophenyl)ethyl]amino}methyl)phenyl]thiophene-2-carboximidamide
Systematic Name (OpenEye OEToolkits)	N-[3-[[ethyl-[2-(3-fluorophenyl)ethyl]amino]methyl]phenyl]thiophene-2-carboximidamide
Formula	C₂₂ H₂₄ F N₃ S
Molecular Weight	381.509
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(c1)CCN(CC)Cc2cc(ccc2)NC(=[N@H])c3sccc3
SMILES	CACTVS	3.370	CCN(CCc1cccc(F)c1)Cc2cccc(NC(=N)c3sccc3)c2
SMILES	OpenEye OEToolkits	1.7.6	CCN(CCc1cccc(c1)F)Cc2cccc(c2)NC(=N)c3cccs3
Canonical SMILES	CACTVS	3.370	CCN(CCc1cccc(F)c1)Cc2cccc(NC(=N)c3sccc3)c2
Canonical SMILES	OpenEye OEToolkits	1.7.6	[H]/N=C(\c1cccs1)/Nc2cccc(c2)CN(CC)CCc3cccc(c3)F
InChI	InChI	1.03	InChI=1S/C22H24FN3S/c1-2-26(12-11-17-6-3-8-19(23)14-17)16-18-7-4-9-20(15-18)25-22(24)21-10-5-13-27-21/h3-10,13-15H,2,11-12,16H2,1H3,(H2,24,25)
InChIKey	InChI	1.03	DFFRHUPAEPPGQC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	72725801
ChEMBL	CHEMBL3125049

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.