2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine

C14H12ClN3O2S — CID 106818882

IUPAC2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine
SMILESCOc1cc(Cl)ccc1-c1noc(-c2scc(C)c2N)n1
InChIInChI=1S/C14H12ClN3O2S/c1-7-6-21-12(11(7)16)14-17-13(18-20-14)9-4-3-8(15)5-10(9)19-2/h3-6H,16H2,1-2H3
InChIKeyRZMBXBPSCCKRFY-UHFFFAOYSA-N
MW321.79 g/mol
LogP4.02
Rot. Bonds3

About 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine

2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine (PubChem CID 106818882) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine.

Molecular Properties

Compound Name2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine
PubChem CID106818882
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine
SMILESCOc1cc(Cl)ccc1-c1noc(-c2scc(C)c2N)n1
InChIInChI=1S/C14H12ClN3O2S/c1-7-6-21-12(11(7)16)14-17-13(18-20-14)9-4-3-8(15)5-10(9)19-2/h3-6H,16H2,1-2H3
InChIKeyRZMBXBPSCCKRFY-UHFFFAOYSA-N
XLogP4.02
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine
CID 107922400
5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-amine
CID 106818781
5-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,4-triazol-3-amine
CID 106818724
ethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 106818962
5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 106818575
4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106819954
2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 106818696
4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 106818844
2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 106818875
(1S)-1-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145196
4-methyl-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiophen-3-amine
CID 114915842
N-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 106818714

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine?
The IUPAC name of 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine (CID 106818882) is 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine.
What is the SMILES notation for 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine?
The canonical SMILES for 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine is COc1cc(Cl)ccc1-c1noc(-c2scc(C)c2N)n1.
What is the InChIKey of 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine?
The InChIKey is RZMBXBPSCCKRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c1-7-6-21-12(11(7)16)14-17-13(18-20-14)9-4-3-8(15)5-10(9)19-2/h3-6H,16H2,1-2H3.
What are the key properties of 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine?
2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine has a molecular weight of 321.79 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine is sourced from PubChem (CID 106818882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).