N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline

C14H10F3N3O2S — CID 31418029

IUPACN-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCc2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C14H10F3N3O2S/c15-14(16,17)21-10-5-3-9(4-6-10)18-8-12-19-13(20-22-12)11-2-1-7-23-11/h1-7,18H,8H2
InChIKeyDSOKMTVXFZHRNR-UHFFFAOYSA-N
MW341.31 g/mol
LogP4.31
Rot. Bonds5

About N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline

N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 31418029) has the molecular formula C14H10F3N3O2S and a molecular weight of 341.31 g/mol. Its IUPAC name is N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID31418029
Molecular FormulaC14H10F3N3O2S
Molecular Weight341.31 g/mol
Exact Mass341.04
IUPAC NameN-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCc2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C14H10F3N3O2S/c15-14(16,17)21-10-5-3-9(4-6-10)18-8-12-19-13(20-22-12)11-2-1-7-23-11/h1-7,18H,8H2
InChIKeyDSOKMTVXFZHRNR-UHFFFAOYSA-N
XLogP4.31
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline
CID 51252631
N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline
CID 154834769
3-methylsulfonyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 17452778
7-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]-3,4-dihydro-2H-naphthalen-1-one
CID 99817916
N-(methylsulfamoyl)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methanamine
CID 110632114
2-methoxy-N-[3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]phenyl]acetamide
CID 39998932
(2R)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butan-2-amine
CID 27261231
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 60972691
1-(4-bromophenyl)-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiourea
CID 100761175
4-fluoro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 27261087
2,3,4-trifluoro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 110293449
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110293463

Frequently Asked Questions

What is the IUPAC name of N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline (CID 31418029) is N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline is FC(F)(F)Oc1ccc(NCc2nc(-c3cccs3)no2)cc1.
What is the InChIKey of N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is DSOKMTVXFZHRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2S/c15-14(16,17)21-10-5-3-9(4-6-10)18-8-12-19-13(20-22-12)11-2-1-7-23-11/h1-7,18H,8H2.
What are the key properties of N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline?
N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 341.31 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 31418029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).