3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

C20H26ClIN6O2S — CID 109455309

IUPAC3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCCc1nc(-c2cccc(Cl)c2)no1)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C20H25ClN6O2S.HI/c1-13(28-4)19-24-16(12-30-19)11-27(3)20(22-2)23-9-8-17-25-18(26-29-17)14-6-5-7-15(21)10-14;/h5-7,10,12-13H,8-9,11H2,1-4H3,(H,22,23);1H
InChIKeyWRBJEBPUYQCTDY-UHFFFAOYSA-N
MW576.89 g/mol
LogP4.42
Rot. Bonds8

About 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide

3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 109455309) has the molecular formula C20H26ClIN6O2S and a molecular weight of 576.89 g/mol. Its IUPAC name is 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID109455309
Molecular FormulaC20H26ClIN6O2S
Molecular Weight576.89 g/mol
Exact Mass576.06
IUPAC Name3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCCc1nc(-c2cccc(Cl)c2)no1)N(C)Cc1csc(C(C)OC)n1.I
InChIInChI=1S/C20H25ClN6O2S.HI/c1-13(28-4)19-24-16(12-30-19)11-27(3)20(22-2)23-9-8-17-25-18(26-29-17)14-6-5-7-15(21)10-14;/h5-7,10,12-13H,8-9,11H2,1-4H3,(H,22,23);1H
InChIKeyWRBJEBPUYQCTDY-UHFFFAOYSA-N
XLogP4.42
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.89
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456949
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456950
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455035
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455036
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(2-methylphenyl)ethyl]guanidine
CID 109454492
3-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456368
3-[2-(2,6-dichlorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455008
3-[2-(6-chloro-3-pyridinyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455281
3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454626
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 109456959
N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 109455424
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[2-(3-methoxyphenoxy)ethyl]-1,2-dimethylguanidine
CID 109455442

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 109455309) is 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCCc1nc(-c2cccc(Cl)c2)no1)N(C)Cc1csc(C(C)OC)n1.I.
What is the InChIKey of 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is WRBJEBPUYQCTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O2S.HI/c1-13(28-4)19-24-16(12-30-19)11-27(3)20(22-2)23-9-8-17-25-18(26-29-17)14-6-5-7-15(21)10-14;/h5-7,10,12-13H,8-9,11H2,1-4H3,(H,22,23);1H.
What are the key properties of 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 576.89 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109455309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).