4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline

C14H19N3O2S — CID 107209228

IUPAC4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
SMILESCCC(C)SCc1noc(-c2ccc(N)cc2OC)n1
InChIInChI=1S/C14H19N3O2S/c1-4-9(2)20-8-13-16-14(19-17-13)11-6-5-10(15)7-12(11)18-3/h5-7,9H,4,8,15H2,1-3H3
InChIKeyVYHZVPCFWMRFHY-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.36
Rot. Bonds6

About 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline

4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline (PubChem CID 107209228) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline.

Molecular Properties

Compound Name4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
PubChem CID107209228
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
SMILESCCC(C)SCc1noc(-c2ccc(N)cc2OC)n1
InChIInChI=1S/C14H19N3O2S/c1-4-9(2)20-8-13-16-14(19-17-13)11-6-5-10(15)7-12(11)18-3/h5-7,9H,4,8,15H2,1-3H3
InChIKeyVYHZVPCFWMRFHY-UHFFFAOYSA-N
XLogP3.36
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.36
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-methoxy-4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107209176
5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137160
3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137222
4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209241
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 65136886
1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62647161
[4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 65137321
2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 65136833
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-3-methoxyaniline
CID 79823394
4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209288
4-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209217
1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104784397

Frequently Asked Questions

What is the IUPAC name of 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline?
The IUPAC name of 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline (CID 107209228) is 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline.
What is the SMILES notation for 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline?
The canonical SMILES for 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline is CCC(C)SCc1noc(-c2ccc(N)cc2OC)n1.
What is the InChIKey of 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline?
The InChIKey is VYHZVPCFWMRFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-4-9(2)20-8-13-16-14(19-17-13)11-6-5-10(15)7-12(11)18-3/h5-7,9H,4,8,15H2,1-3H3.
What are the key properties of 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline?
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline has a molecular weight of 293.39 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline is sourced from PubChem (CID 107209228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).