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

C13H16N4OS — CID 103594958

IUPAC2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCN1CCSCC1c1noc(-c2ccccc2N)n1
InChIInChI=1S/C13H16N4OS/c1-17-6-7-19-8-11(17)12-15-13(18-16-12)9-4-2-3-5-10(9)14/h2-5,11H,6-8,14H2,1H3
InChIKeyDWRUGMVSDGFOGJ-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.04
Rot. Bonds2

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

2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 103594958) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID103594958
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCN1CCSCC1c1noc(-c2ccccc2N)n1
InChIInChI=1S/C13H16N4OS/c1-17-6-7-19-8-11(17)12-15-13(18-16-12)9-4-2-3-5-10(9)14/h2-5,11H,6-8,14H2,1H3
InChIKeyDWRUGMVSDGFOGJ-UHFFFAOYSA-N
XLogP2.04
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.04
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

4-methyl-3-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103594731
2,4-dimethyl-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103594888
2-fluoro-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527989
5-ethyl-3-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 103594965
5-fluoro-2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136790083
4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 136693108
4-chloro-3-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 106503486
4-fluoro-2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136693112
4-methyl-2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]thiophen-3-amine
CID 103594952
2-methyl-4-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136751355
2-[[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 106446131
5-[chloro(phenyl)methyl]-3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazole
CID 103594663

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 103594958) is 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline is CN1CCSCC1c1noc(-c2ccccc2N)n1.
What is the InChIKey of 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is DWRUGMVSDGFOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-17-6-7-19-8-11(17)12-15-13(18-16-12)9-4-2-3-5-10(9)14/h2-5,11H,6-8,14H2,1H3.
What are the key properties of 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 276.36 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 103594958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).