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

C13H17N3O2S — CID 65134780

IUPAC3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
SMILESCC(C)SCc1noc(COc2cccc(N)c2)n1
InChIInChI=1S/C13H17N3O2S/c1-9(2)19-8-12-15-13(18-16-12)7-17-11-5-3-4-10(14)6-11/h3-6,9H,7-8,14H2,1-2H3
InChIKeyKPWNWUNHELWDBW-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.87
Rot. Bonds6

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

3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline (PubChem CID 65134780) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline.

Molecular Properties

Compound Name3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
PubChem CID65134780
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
SMILESCC(C)SCc1noc(COc2cccc(N)c2)n1
InChIInChI=1S/C13H17N3O2S/c1-9(2)19-8-12-15-13(18-16-12)7-17-11-5-3-4-10(14)6-11/h3-6,9H,7-8,14H2,1-2H3
InChIKeyKPWNWUNHELWDBW-UHFFFAOYSA-N
XLogP2.87
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.87
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

3-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 116703092
3-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 107925065
3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 30029378
3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 65133331
(1R)-1-[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethanol
CID 55189536
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]phenol
CID 43143517
[3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methanamine
CID 60879242
3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methoxy]aniline
CID 30029423
3-[(3-cycloheptyl-1,2,4-oxadiazol-5-yl)methoxy]aniline
CID 65389709
1-[3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 54961430
3-[[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 65415707
3-(2-methylpropyl)-5-[(3-methylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
CID 51081321

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The IUPAC name of 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline (CID 65134780) is 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline.
What is the SMILES notation for 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The canonical SMILES for 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline is CC(C)SCc1noc(COc2cccc(N)c2)n1.
What is the InChIKey of 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The InChIKey is KPWNWUNHELWDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-9(2)19-8-12-15-13(18-16-12)7-17-11-5-3-4-10(14)6-11/h3-6,9H,7-8,14H2,1-2H3.
What are the key properties of 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline has a molecular weight of 279.36 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline is sourced from PubChem (CID 65134780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).