4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline

C13H11N3O2S — CID 54908982

IUPAC4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline
SMILESNc1ccc(OCc2nc(-c3ccsc3)no2)cc1
InChIInChI=1S/C13H11N3O2S/c14-10-1-3-11(4-2-10)17-7-12-15-13(16-18-12)9-5-6-19-8-9/h1-6,8H,7,14H2
InChIKeyLWXLTWJGVCSCLB-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.96
Rot. Bonds4

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

4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline (PubChem CID 54908982) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline.

Molecular Properties

Compound Name4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline
PubChem CID54908982
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline
SMILESNc1ccc(OCc2nc(-c3ccsc3)no2)cc1
InChIInChI=1S/C13H11N3O2S/c14-10-1-3-11(4-2-10)17-7-12-15-13(16-18-12)9-5-6-19-8-9/h1-6,8H,7,14H2
InChIKeyLWXLTWJGVCSCLB-UHFFFAOYSA-N
XLogP2.96
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 32758594
4-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline
CID 61036474
1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-amine
CID 61284572
4-[[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 63770811
5-(2-chloroethyl)-3-thiophen-3-yl-1,2,4-oxadiazole
CID 43627759
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
CID 43214779
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(oxolan-2-ylmethoxy)benzoate
CID 18091511
3-methoxy-4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 8978525
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate
CID 26735067
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 8857153
2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine
CID 43249554
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
CID 26764804

Frequently Asked Questions

What is the IUPAC name of 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline?
The IUPAC name of 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline (CID 54908982) is 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline.
What is the SMILES notation for 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline?
The canonical SMILES for 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline is Nc1ccc(OCc2nc(-c3ccsc3)no2)cc1.
What is the InChIKey of 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline?
The InChIKey is LWXLTWJGVCSCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c14-10-1-3-11(4-2-10)17-7-12-15-13(16-18-12)9-5-6-19-8-9/h1-6,8H,7,14H2.
What are the key properties of 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline?
4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline has a molecular weight of 273.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline is sourced from PubChem (CID 54908982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).