3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline

C15H19N3OS2 — CID 115385359

IUPAC3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCCC1SCCSC1c1noc(-c2cc(N)ccc2C)n1
InChIInChI=1S/C15H19N3OS2/c1-3-12-13(21-7-6-20-12)14-17-15(19-18-14)11-8-10(16)5-4-9(11)2/h4-5,8,12-13H,3,6-7,16H2,1-2H3
InChIKeyXWQRUMBEIKCDTO-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.93
Rot. Bonds3

About 3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline

3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline (PubChem CID 115385359) has the molecular formula C15H19N3OS2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
PubChem CID115385359
Molecular FormulaC15H19N3OS2
Molecular Weight321.47 g/mol
Exact Mass321.10
IUPAC Name3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCCC1SCCSC1c1noc(-c2cc(N)ccc2C)n1
InChIInChI=1S/C15H19N3OS2/c1-3-12-13(21-7-6-20-12)14-17-15(19-18-14)11-8-10(16)5-4-9(11)2/h4-5,8,12-13H,3,6-7,16H2,1-2H3
InChIKeyXWQRUMBEIKCDTO-UHFFFAOYSA-N
XLogP3.93
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.93
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-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
CID 115385301
4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 115385364
[6-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine
CID 115385219
4-methyl-3-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103594731
1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 115385248
3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 64982330
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115385268
2-[4-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]triazol-1-yl]ethanamine
CID 115385315
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 115389117
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115389024
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 115385296
(1R)-1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565505

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The IUPAC name of 3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline (CID 115385359) is 3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline.
What is the SMILES notation for 3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The canonical SMILES for 3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline is CCC1SCCSC1c1noc(-c2cc(N)ccc2C)n1.
What is the InChIKey of 3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The InChIKey is XWQRUMBEIKCDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS2/c1-3-12-13(21-7-6-20-12)14-17-15(19-18-14)11-8-10(16)5-4-9(11)2/h4-5,8,12-13H,3,6-7,16H2,1-2H3.
What are the key properties of 3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline has a molecular weight of 321.47 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline is sourced from PubChem (CID 115385359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).