3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline

C13H9Cl2N3OS — CID 107050703

IUPAC3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1c(Cl)ccc(Cl)c1-c1nc(Cc2cccs2)no1
InChIInChI=1S/C13H9Cl2N3OS/c14-8-3-4-9(15)12(16)11(8)13-17-10(18-19-13)6-7-2-1-5-20-7/h1-5H,6,16H2
InChIKeySZNCYEOMEHGLLI-UHFFFAOYSA-N
MW326.21 g/mol
LogP4.28
Rot. Bonds3

About 3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline

3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 107050703) has the molecular formula C13H9Cl2N3OS and a molecular weight of 326.21 g/mol. Its IUPAC name is 3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID107050703
Molecular FormulaC13H9Cl2N3OS
Molecular Weight326.21 g/mol
Exact Mass324.98
IUPAC Name3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1c(Cl)ccc(Cl)c1-c1nc(Cc2cccs2)no1
InChIInChI=1S/C13H9Cl2N3OS/c14-8-3-4-9(15)12(16)11(8)13-17-10(18-19-13)6-7-2-1-5-20-7/h1-5H,6,16H2
InChIKeySZNCYEOMEHGLLI-UHFFFAOYSA-N
XLogP4.28
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 54.28
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-fluoro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62500647
5-phenyl-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 162656743
3,6-dichloro-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107050837
2-[4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 62500649
5-methoxy-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411805
2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline
CID 107050811
1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropan-1-amine;hydrochloride
CID 119947992
4-chloro-6-(thiophen-2-ylmethyl)-1,3,5-triazin-2-amine
CID 83241447
(1R)-1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 94458021
[1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopropyl]methanamine
CID 115450888
1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 62503204
3,6-dichloro-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107050440

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 107050703) is 3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1c(Cl)ccc(Cl)c1-c1nc(Cc2cccs2)no1.
What is the InChIKey of 3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is SZNCYEOMEHGLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3OS/c14-8-3-4-9(15)12(16)11(8)13-17-10(18-19-13)6-7-2-1-5-20-7/h1-5H,6,16H2.
What are the key properties of 3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 326.21 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 107050703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).