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

C12H12FN3OS — CID 80621183

IUPAC4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(F)c(-c2nc(C3CCCS3)no2)c1
InChIInChI=1S/C12H12FN3OS/c13-9-4-3-7(14)6-8(9)12-15-11(16-17-12)10-2-1-5-18-10/h3-4,6,10H,1-2,5,14H2
InChIKeyDQJWMLOJPPEMGO-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.03
Rot. Bonds2

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

4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 80621183) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID80621183
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccc(F)c(-c2nc(C3CCCS3)no2)c1
InChIInChI=1S/C12H12FN3OS/c13-9-4-3-7(14)6-8(9)12-15-11(16-17-12)10-2-1-5-18-10/h3-4,6,10H,1-2,5,14H2
InChIKeyDQJWMLOJPPEMGO-UHFFFAOYSA-N
XLogP3.03
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621088
4,5-difluoro-2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80621095
3-fluoro-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136827660
2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]-5-(trifluoromethyl)aniline
CID 80620336
2-amino-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872316
3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 65353797
5-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706860
4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 80619993
4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline
CID 113281173
2-methyl-5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80619996
2-chloro-4-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 80620097
5-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 80620090

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 80621183) is 4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccc(F)c(-c2nc(C3CCCS3)no2)c1.
What is the InChIKey of 4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is DQJWMLOJPPEMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS/c13-9-4-3-7(14)6-8(9)12-15-11(16-17-12)10-2-1-5-18-10/h3-4,6,10H,1-2,5,14H2.
What are the key properties of 4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 265.31 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 80621183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).