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

C15H15N3O2S — CID 61036000

IUPAC3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propoxy]aniline
SMILESNc1cccc(OCCCc2nc(-c3cccs3)no2)c1
InChIInChI=1S/C15H15N3O2S/c16-11-4-1-5-12(10-11)19-8-2-7-14-17-15(18-20-14)13-6-3-9-21-13/h1,3-6,9-10H,2,7-8,16H2
InChIKeyJBPBZPOKSUOFGF-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.39
Rot. Bonds6

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

3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propoxy]aniline (PubChem CID 61036000) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propoxy]aniline.

Molecular Properties

Compound Name3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propoxy]aniline
PubChem CID61036000
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propoxy]aniline
SMILESNc1cccc(OCCCc2nc(-c3cccs3)no2)c1
InChIInChI=1S/C15H15N3O2S/c16-11-4-1-5-12(10-11)19-8-2-7-14-17-15(18-20-14)13-6-3-9-21-13/h1,3-6,9-10H,2,7-8,16H2
InChIKeyJBPBZPOKSUOFGF-UHFFFAOYSA-N
XLogP3.39
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propoxy]aniline?
The IUPAC name of 3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propoxy]aniline (CID 61036000) is 3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propoxy]aniline.
What is the SMILES notation for 3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propoxy]aniline?
The canonical SMILES for 3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propoxy]aniline is Nc1cccc(OCCCc2nc(-c3cccs3)no2)c1.
What is the InChIKey of 3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propoxy]aniline?
The InChIKey is JBPBZPOKSUOFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c16-11-4-1-5-12(10-11)19-8-2-7-14-17-15(18-20-14)13-6-3-9-21-13/h1,3-6,9-10H,2,7-8,16H2.
What are the key properties of 3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propoxy]aniline?
3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propoxy]aniline has a molecular weight of 301.37 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propoxy]aniline is sourced from PubChem (CID 61036000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).