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

C14H13N3O2S — CID 115411805

IUPAC5-methoxy-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccc(-c2nc(Cc3cccs3)no2)c(N)c1
InChIInChI=1S/C14H13N3O2S/c1-18-9-4-5-11(12(15)7-9)14-16-13(17-19-14)8-10-3-2-6-20-10/h2-7H,8,15H2,1H3
InChIKeyOFOFWYRMHWCUQF-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.98
Rot. Bonds4

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

5-methoxy-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 115411805) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-methoxy-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name5-methoxy-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID115411805
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name5-methoxy-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccc(-c2nc(Cc3cccs3)no2)c(N)c1
InChIInChI=1S/C14H13N3O2S/c1-18-9-4-5-11(12(15)7-9)14-16-13(17-19-14)8-10-3-2-6-20-10/h2-7H,8,15H2,1H3
InChIKeyOFOFWYRMHWCUQF-UHFFFAOYSA-N
XLogP2.98
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 113305049
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 115411738
5-methoxy-2-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 115411776
5-methoxy-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 136984514
5-phenyl-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 162656743
3-fluoro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62500647
4-methoxy-2-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 115411779
3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107050703
4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411882
2-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61261410
2-[4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 62500649
2-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline
CID 137011816

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 5-methoxy-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 115411805) is 5-methoxy-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 5-methoxy-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 5-methoxy-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is COc1ccc(-c2nc(Cc3cccs3)no2)c(N)c1.
What is the InChIKey of 5-methoxy-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is OFOFWYRMHWCUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-18-9-4-5-11(12(15)7-9)14-16-13(17-19-14)8-10-3-2-6-20-10/h2-7H,8,15H2,1H3.
What are the key properties of 5-methoxy-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
5-methoxy-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 287.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 115411805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).