4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one

C16H12N4O4S — CID 47086246

IUPAC4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
SMILESCOc1ccccc1-c1noc(Cn2c(-c3cccs3)noc2=O)n1
InChIInChI=1S/C16H12N4O4S/c1-22-11-6-3-2-5-10(11)14-17-13(23-18-14)9-20-15(19-24-16(20)21)12-7-4-8-25-12/h2-8H,9H2,1H3
InChIKeyVMJDCPOPIKNZFC-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.67
Rot. Bonds5

About 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one

4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one (PubChem CID 47086246) has the molecular formula C16H12N4O4S and a molecular weight of 356.36 g/mol. Its IUPAC name is 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
PubChem CID47086246
Molecular FormulaC16H12N4O4S
Molecular Weight356.36 g/mol
Exact Mass356.06
IUPAC Name4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
SMILESCOc1ccccc1-c1noc(Cn2c(-c3cccs3)noc2=O)n1
InChIInChI=1S/C16H12N4O4S/c1-22-11-6-3-2-5-10(11)14-17-13(23-18-14)9-20-15(19-24-16(20)21)12-7-4-8-25-12/h2-8H,9H2,1H3
InChIKeyVMJDCPOPIKNZFC-UHFFFAOYSA-N
XLogP2.67
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1,2,4-oxadiazol-5-one
CID 51129189
4-[(5-fluoro-2-methoxyphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
CID 51128701
3-(2-methoxyphenyl)-5-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 86926216
3-pyrimidin-2-yl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2,4-oxadiazol-5-one
CID 60613932
4-[(2-methylphenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
CID 6624086
1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 17446085
4-(naphthalen-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
CID 71882400
4,5,6,7-tetrachloro-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 43018907
3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 9291181
5-[[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 78836560
4-[[4-(hydroxymethyl)phenyl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one
CID 110005307
5-(indazol-1-ylmethyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 29153480

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one (CID 47086246) is 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one is COc1ccccc1-c1noc(Cn2c(-c3cccs3)noc2=O)n1.
What is the InChIKey of 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one?
The InChIKey is VMJDCPOPIKNZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S/c1-22-11-6-3-2-5-10(11)14-17-13(23-18-14)9-20-15(19-24-16(20)21)12-7-4-8-25-12/h2-8H,9H2,1H3.
What are the key properties of 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one?
4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one has a molecular weight of 356.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 47086246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).