N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

C18H25ClIN5OS — CID 109485685

IUPACN-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCc2nc(-c3cccc(Cl)c3)no2)CCS1.I
InChIInChI=1S/C18H24ClN5OS.HI/c1-3-15-12-24(9-10-26-15)18(20-2)21-8-7-16-22-17(23-25-16)13-5-4-6-14(19)11-13;/h4-6,11,15H,3,7-10,12H2,1-2H3,(H,20,21);1H
InChIKeyLPMDZLBSBXKECY-UHFFFAOYSA-N
MW521.86 g/mol
LogP3.95
Rot. Bonds5

About N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide

N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109485685) has the molecular formula C18H25ClIN5OS and a molecular weight of 521.86 g/mol. Its IUPAC name is N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109485685
Molecular FormulaC18H25ClIN5OS
Molecular Weight521.86 g/mol
Exact Mass521.05
IUPAC NameN-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCc2nc(-c3cccc(Cl)c3)no2)CCS1.I
InChIInChI=1S/C18H24ClN5OS.HI/c1-3-15-12-24(9-10-26-15)18(20-2)21-8-7-16-22-17(23-25-16)13-5-4-6-14(19)11-13;/h4-6,11,15H,3,7-10,12H2,1-2H3,(H,20,21);1H
InChIKeyLPMDZLBSBXKECY-UHFFFAOYSA-N
XLogP3.95
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.86
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379229
2-ethyl-N'-methyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485733
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111588047
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-propylguanidine;hydroiodide
CID 111813793
N-[2-(2,5-difluorophenyl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486079
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111111918
3-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 109486377
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486963
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-propylguanidine
CID 111588295
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111588089
2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide
CID 111588350
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
CID 109487206

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide (CID 109485685) is N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N/C)NCCc2nc(-c3cccc(Cl)c3)no2)CCS1.I.
What is the InChIKey of N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is LPMDZLBSBXKECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5OS.HI/c1-3-15-12-24(9-10-26-15)18(20-2)21-8-7-16-22-17(23-25-16)13-5-4-6-14(19)11-13;/h4-6,11,15H,3,7-10,12H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide?
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 521.86 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109485685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).