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

C15H19N3OS — CID 107273796

IUPAC2-[2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESNc1ccccc1CCc1nc(C2CCCCS2)no1
InChIInChI=1S/C15H19N3OS/c16-12-6-2-1-5-11(12)8-9-14-17-15(18-19-14)13-7-3-4-10-20-13/h1-2,5-6,13H,3-4,7-10,16H2
InChIKeyIZTFVJJFXHGANI-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.40
Rot. Bonds4

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

2-[2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (PubChem CID 107273796) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.

Molecular Properties

Compound Name2-[2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
PubChem CID107273796
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-[2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESNc1ccccc1CCc1nc(C2CCCCS2)no1
InChIInChI=1S/C15H19N3OS/c16-12-6-2-1-5-11(12)8-9-14-17-15(18-19-14)13-7-3-4-10-20-13/h1-2,5-6,13H,3-4,7-10,16H2
InChIKeyIZTFVJJFXHGANI-UHFFFAOYSA-N
XLogP3.40
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 80619997
2-[[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 80740996
1-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone
CID 80639242
[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 80620872
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 62536508
2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 113447855
1-cyclopropyl-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 80637282
N-[2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 80620623
2-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 107273781
2-[2-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 107273778
[1-[[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 115458373
2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde
CID 115080477

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The IUPAC name of 2-[2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (CID 107273796) is 2-[2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.
What is the SMILES notation for 2-[2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The canonical SMILES for 2-[2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is Nc1ccccc1CCc1nc(C2CCCCS2)no1.
What is the InChIKey of 2-[2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The InChIKey is IZTFVJJFXHGANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c16-12-6-2-1-5-11(12)8-9-14-17-15(18-19-14)13-7-3-4-10-20-13/h1-2,5-6,13H,3-4,7-10,16H2.
What are the key properties of 2-[2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
2-[2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline has a molecular weight of 289.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is sourced from PubChem (CID 107273796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).