3-[5-[(3-chlorophenoxy)-(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine

C21H16Cl2N4O2 — CID 57345078

IUPAC3-[5-[(3-chlorophenoxy)-(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
SMILESCNc1ncccc1-c1noc(C(Oc2cccc(Cl)c2)c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H16Cl2N4O2/c1-24-19-17(6-3-11-25-19)20-26-21(29-27-20)18(13-7-9-14(22)10-8-13)28-16-5-2-4-15(23)12-16/h2-12,18H,1H3,(H,24,25)
InChIKeyNEZURMXKECXUNU-UHFFFAOYSA-N
MW427.29 g/mol
LogP5.65
Rot. Bonds6

About 3-[5-[(3-chlorophenoxy)-(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine

3-[5-[(3-chlorophenoxy)-(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine (PubChem CID 57345078) has the molecular formula C21H16Cl2N4O2 and a molecular weight of 427.29 g/mol. Its IUPAC name is 3-[5-[(3-chlorophenoxy)-(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name3-[5-[(3-chlorophenoxy)-(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
PubChem CID57345078
Molecular FormulaC21H16Cl2N4O2
Molecular Weight427.29 g/mol
Exact Mass426.07
IUPAC Name3-[5-[(3-chlorophenoxy)-(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine
SMILESCNc1ncccc1-c1noc(C(Oc2cccc(Cl)c2)c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H16Cl2N4O2/c1-24-19-17(6-3-11-25-19)20-26-21(29-27-20)18(13-7-9-14(22)10-8-13)28-16-5-2-4-15(23)12-16/h2-12,18H,1H3,(H,24,25)
InChIKeyNEZURMXKECXUNU-UHFFFAOYSA-N
XLogP5.65
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.29
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-chlorophenoxy)-(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine?
The IUPAC name of 3-[5-[(3-chlorophenoxy)-(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine (CID 57345078) is 3-[5-[(3-chlorophenoxy)-(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine.
What is the SMILES notation for 3-[5-[(3-chlorophenoxy)-(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine?
The canonical SMILES for 3-[5-[(3-chlorophenoxy)-(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine is CNc1ncccc1-c1noc(C(Oc2cccc(Cl)c2)c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[5-[(3-chlorophenoxy)-(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine?
The InChIKey is NEZURMXKECXUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2/c1-24-19-17(6-3-11-25-19)20-26-21(29-27-20)18(13-7-9-14(22)10-8-13)28-16-5-2-4-15(23)12-16/h2-12,18H,1H3,(H,24,25).
What are the key properties of 3-[5-[(3-chlorophenoxy)-(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine?
3-[5-[(3-chlorophenoxy)-(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine has a molecular weight of 427.29 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-chlorophenoxy)-(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpyridin-2-amine is sourced from PubChem (CID 57345078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).