1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine

C22H25N5OS — CID 111974191

IUPAC1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)NCCc1c[nH]c2cc(C)ccc12
InChIInChI=1S/C22H25N5OS/c1-3-23-22(26-13-17-14-28-21(27-17)20-5-4-10-29-20)24-9-8-16-12-25-19-11-15(2)6-7-18(16)19/h4-7,10-12,14,25H,3,8-9,13H2,1-2H3,(H2,23,24,26)
InChIKeyXAHQXJLMOPNYPO-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.49
Rot. Bonds7

About 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine

1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111974191) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
PubChem CID111974191
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)NCCc1c[nH]c2cc(C)ccc12
InChIInChI=1S/C22H25N5OS/c1-3-23-22(26-13-17-14-28-21(27-17)20-5-4-10-29-20)24-9-8-16-12-25-19-11-15(2)6-7-18(16)19/h4-7,10-12,14,25H,3,8-9,13H2,1-2H3,(H2,23,24,26)
InChIKeyXAHQXJLMOPNYPO-UHFFFAOYSA-N
XLogP4.49
TPSA78.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.49
H-Bond Donors ≤ 53
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

1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111161034
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111532878
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 110995795
1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110940051
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111209439
1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934187
1-(3-ethoxypropyl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111224544
3-[2-[[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634327
1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014800
1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111000997
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111674190
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111586870

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine (CID 111974191) is 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1coc(-c2cccs2)n1)NCCc1c[nH]c2cc(C)ccc12.
What is the InChIKey of 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
The InChIKey is XAHQXJLMOPNYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-3-23-22(26-13-17-14-28-21(27-17)20-5-4-10-29-20)24-9-8-16-12-25-19-11-15(2)6-7-18(16)19/h4-7,10-12,14,25H,3,8-9,13H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?
1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 407.54 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111974191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).