1-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C17H22F3N5OS — CID 111914036

IUPAC1-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H22F3N5OS/c1-2-21-16(24-12-5-6-25(9-12)11-17(18,19)20)22-8-13-10-26-15(23-13)14-4-3-7-27-14/h3-4,7,10,12H,2,5-6,8-9,11H2,1H3,(H2,21,22,24)
InChIKeyIQAIOJDTFQZHCP-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.09
Rot. Bonds6

About 1-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111914036) has the molecular formula C17H22F3N5OS and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111914036
Molecular FormulaC17H22F3N5OS
Molecular Weight401.46 g/mol
Exact Mass401.15
IUPAC Name1-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H22F3N5OS/c1-2-21-16(24-12-5-6-25(9-12)11-17(18,19)20)22-8-13-10-26-15(23-13)14-4-3-7-27-14/h3-4,7,10,12H,2,5-6,8-9,11H2,1H3,(H2,21,22,24)
InChIKeyIQAIOJDTFQZHCP-UHFFFAOYSA-N
XLogP3.09
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 110985882
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111141201
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-2-methylsulfanylpropyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111611467
1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780280
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111007407
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111007388
2-[(4-bromophenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111875697
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915036
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111851043
1-ethyl-3-(2-methoxyethyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110940051
1-ethyl-3-hexyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111161034

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111914036) is 1-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\Cc1coc(-c2cccs2)n1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is IQAIOJDTFQZHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5OS/c1-2-21-16(24-12-5-6-25(9-12)11-17(18,19)20)22-8-13-10-26-15(23-13)14-4-3-7-27-14/h3-4,7,10,12H,2,5-6,8-9,11H2,1H3,(H2,21,22,24).
What are the key properties of 1-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 401.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111914036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).