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

C14H11N3OS — CID 115342401

IUPAC4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline
SMILESNc1ccc(/C=C/c2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C14H11N3OS/c15-11-6-3-10(4-7-11)5-8-13-16-14(17-18-13)12-2-1-9-19-12/h1-9H,15H2/b8-5+
InChIKeyXVXHKNUYCSBOFH-VMPITWQZSA-N
MW269.33 g/mol
LogP3.55
Rot. Bonds3

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

4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline (PubChem CID 115342401) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline
PubChem CID115342401
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline
SMILESNc1ccc(/C=C/c2nc(-c3cccs3)no2)cc1
InChIInChI=1S/C14H11N3OS/c15-11-6-3-10(4-7-11)5-8-13-16-14(17-18-13)12-2-1-9-19-12/h1-9H,15H2/b8-5+
InChIKeyXVXHKNUYCSBOFH-VMPITWQZSA-N
XLogP3.55
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(E)-2-phenylethenyl]-1,2,4-oxadiazol-3-yl]aniline
CID 133064436
4-[(E)-2-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline
CID 115528712
5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)benzene-1,3-diamine
CID 107811588
5-[(E)-2-(4-aminophenyl)ethenyl]-1,2,4-oxadiazole-3-carboxamide
CID 102790396
(1S)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 40800258
4-[(E)-2-(3-piperidin-1-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline
CID 116807331
3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxylic acid
CID 28806054
2-amino-5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenol
CID 60837408
2-amino-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenol
CID 137004902
2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]ethanamine
CID 66372888
4-methyl-3-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79140693
3-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43302960

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline?
The IUPAC name of 4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline (CID 115342401) is 4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline.
What is the SMILES notation for 4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline?
The canonical SMILES for 4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline is Nc1ccc(/C=C/c2nc(-c3cccs3)no2)cc1.
What is the InChIKey of 4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline?
The InChIKey is XVXHKNUYCSBOFH-VMPITWQZSA-N. The full InChI is InChI=1S/C14H11N3OS/c15-11-6-3-10(4-7-11)5-8-13-16-14(17-18-13)12-2-1-9-19-12/h1-9H,15H2/b8-5+.
What are the key properties of 4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline?
4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline has a molecular weight of 269.33 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline is sourced from PubChem (CID 115342401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).