3-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-amine

C14H13N3O2S — CID 46342115

IUPAC3-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-amine
SMILESCOc1ccc(-c2noc(NCc3cccs3)n2)cc1
InChIInChI=1S/C14H13N3O2S/c1-18-11-6-4-10(5-7-11)13-16-14(19-17-13)15-9-12-3-2-8-20-12/h2-8H,9H2,1H3,(H,15,16,17)
InChIKeyBUQGSHCGDCKWJG-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.42
Rot. Bonds5

About 3-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-amine

3-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-amine (PubChem CID 46342115) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-amine
PubChem CID46342115
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name3-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-amine
SMILESCOc1ccc(-c2noc(NCc3cccs3)n2)cc1
InChIInChI=1S/C14H13N3O2S/c1-18-11-6-4-10(5-7-11)13-16-14(19-17-13)15-9-12-3-2-8-20-12/h2-8H,9H2,1H3,(H,15,16,17)
InChIKeyBUQGSHCGDCKWJG-UHFFFAOYSA-N
XLogP3.42
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxyphenyl)methyl]-3-phenyl-1,2,4-oxadiazol-5-amine
CID 46342000
3-methyl-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-amine
CID 115777298
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 22519605
3-(3-methoxyphenyl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-amine
CID 46342235
3-(4-methoxyphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-1,2,4-oxadiazol-5-amine
CID 20952697
3-(4-methoxyphenyl)-N-(2-methylphenyl)-1,2,4-oxadiazol-5-amine
CID 20881484
3-(4-methoxyphenyl)-5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazole
CID 167991639
(4-fluorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 2971989
(3-methoxyphenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 4010869
(4-chlorophenyl)-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 3938972
5-(4-methoxyphenyl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 718725
furan-2-yl-[3-(4-methoxyphenyl)-5-(thiophen-2-ylmethylamino)-1,2,4-triazol-1-yl]methanone
CID 5138150

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-amine (CID 46342115) is 3-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-amine is COc1ccc(-c2noc(NCc3cccs3)n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is BUQGSHCGDCKWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-18-11-6-4-10(5-7-11)13-16-14(19-17-13)15-9-12-3-2-8-20-12/h2-8H,9H2,1H3,(H,15,16,17).
What are the key properties of 3-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-amine?
3-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 287.34 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 46342115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).