1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C17H15F3N4O2S — CID 111597968

IUPAC1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1coc(-c2cccs2)n1
InChIInChI=1S/C17H15F3N4O2S/c18-17(19,20)26-13-5-3-11(4-6-13)8-22-16(21)23-9-12-10-25-15(24-12)14-2-1-7-27-14/h1-7,10H,8-9H2,(H3,21,22,23)
InChIKeyYMJSHLKXOXHOGW-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.91
Rot. Bonds6

About 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111597968) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111597968
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1coc(-c2cccs2)n1
InChIInChI=1S/C17H15F3N4O2S/c18-17(19,20)26-13-5-3-11(4-6-13)8-22-16(21)23-9-12-10-25-15(24-12)14-2-1-7-27-14/h1-7,10H,8-9H2,(H3,21,22,23)
InChIKeyYMJSHLKXOXHOGW-UHFFFAOYSA-N
XLogP3.91
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.91
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-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111813942
1-[(4-bromothiophen-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599137
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599690
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599459
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 110926849
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599906
1-amino-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 119698090
1-(quinolin-8-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599862
1-amino-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119698089
1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599043
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599317

Frequently Asked Questions

What is the IUPAC name of 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111597968) is 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is N/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1coc(-c2cccs2)n1.
What is the InChIKey of 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is YMJSHLKXOXHOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c18-17(19,20)26-13-5-3-11(4-6-13)8-22-16(21)23-9-12-10-25-15(24-12)14-2-1-7-27-14/h1-7,10H,8-9H2,(H3,21,22,23).
What are the key properties of 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 396.39 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111597968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).