3-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

C20H26ClN5OS — CID 109456368

IUPAC3-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCc1c[nH]c2ccc(Cl)cc12)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C20H26ClN5OS/c1-13(27-4)19-25-16(12-28-19)11-26(3)20(22-2)23-8-7-14-10-24-18-6-5-15(21)9-17(14)18/h5-6,9-10,12-13,24H,7-8,11H2,1-4H3,(H,22,23)
InChIKeyMRKBLJSOAMTUJD-UHFFFAOYSA-N
MW419.98 g/mol
LogP4.24
Rot. Bonds7

About 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

3-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (PubChem CID 109456368) has the molecular formula C20H26ClN5OS and a molecular weight of 419.98 g/mol. Its IUPAC name is 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
PubChem CID109456368
Molecular FormulaC20H26ClN5OS
Molecular Weight419.98 g/mol
Exact Mass419.15
IUPAC Name3-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCc1c[nH]c2ccc(Cl)cc12)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C20H26ClN5OS/c1-13(27-4)19-25-16(12-28-19)11-26(3)20(22-2)23-8-7-14-10-24-18-6-5-15(21)9-17(14)18/h5-6,9-10,12-13,24H,7-8,11H2,1-4H3,(H,22,23)
InChIKeyMRKBLJSOAMTUJD-UHFFFAOYSA-N
XLogP4.24
TPSA65.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109454513
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(2-methylphenyl)ethyl]guanidine
CID 109454492
3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454626
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455035
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
3-[2-(4-chlorophenyl)-2-methylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454968
N-(4-chlorophenyl)-4-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]butanamide;hydroiodide
CID 109454571
3-[2-(2,6-dichlorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455008
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-(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-[2-(3,4-difluorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456971
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 109456099

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (CID 109456368) is 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is C/N=C(/NCCc1c[nH]c2ccc(Cl)cc12)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The InChIKey is MRKBLJSOAMTUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5OS/c1-13(27-4)19-25-16(12-28-19)11-26(3)20(22-2)23-8-7-14-10-24-18-6-5-15(21)9-17(14)18/h5-6,9-10,12-13,24H,7-8,11H2,1-4H3,(H,22,23).
What are the key properties of 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
3-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine has a molecular weight of 419.98 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 109456368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).