5-[3-[4-(3-aminooxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile

C20H18N4O3 — CID 42624168

IUPAC5-[3-[4-(3-aminooxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile
SMILESCCOc1ccc(-c2nc(-c3ccc(C4(N)COC4)cc3)no2)cc1C#N
InChIInChI=1S/C20H18N4O3/c1-2-26-17-8-5-14(9-15(17)10-21)19-23-18(24-27-19)13-3-6-16(7-4-13)20(22)11-25-12-20/h3-9H,2,11-12,22H2,1H3
InChIKeyURACYOYWMVNURJ-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.86
Rot. Bonds5

About 5-[3-[4-(3-aminooxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile

5-[3-[4-(3-aminooxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile (PubChem CID 42624168) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 5-[3-[4-(3-aminooxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile.

Molecular Properties

Compound Name5-[3-[4-(3-aminooxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile
PubChem CID42624168
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name5-[3-[4-(3-aminooxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile
SMILESCCOc1ccc(-c2nc(-c3ccc(C4(N)COC4)cc3)no2)cc1C#N
InChIInChI=1S/C20H18N4O3/c1-2-26-17-8-5-14(9-15(17)10-21)19-23-18(24-27-19)13-3-6-16(7-4-13)20(22)11-25-12-20/h3-9H,2,11-12,22H2,1H3
InChIKeyURACYOYWMVNURJ-UHFFFAOYSA-N
XLogP2.86
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(3-aminooxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile?
The IUPAC name of 5-[3-[4-(3-aminooxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile (CID 42624168) is 5-[3-[4-(3-aminooxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile.
What is the SMILES notation for 5-[3-[4-(3-aminooxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile?
The canonical SMILES for 5-[3-[4-(3-aminooxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile is CCOc1ccc(-c2nc(-c3ccc(C4(N)COC4)cc3)no2)cc1C#N.
What is the InChIKey of 5-[3-[4-(3-aminooxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile?
The InChIKey is URACYOYWMVNURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-2-26-17-8-5-14(9-15(17)10-21)19-23-18(24-27-19)13-3-6-16(7-4-13)20(22)11-25-12-20/h3-9H,2,11-12,22H2,1H3.
What are the key properties of 5-[3-[4-(3-aminooxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile?
5-[3-[4-(3-aminooxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile has a molecular weight of 362.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3-aminooxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2-ethoxybenzonitrile is sourced from PubChem (CID 42624168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).