5-[3-[2-(2-amino-1,3-dihydroxypropan-2-yl)-1-benzofuran-5-yl]-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile

C23H22N4O5 — CID 46200292

IUPAC5-[3-[2-(2-amino-1,3-dihydroxypropan-2-yl)-1-benzofuran-5-yl]-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile
SMILESCCCOc1ccc(-c2nc(-c3ccc4oc(C(N)(CO)CO)cc4c3)no2)cc1C#N
InChIInChI=1S/C23H22N4O5/c1-2-7-30-18-5-4-15(9-17(18)11-24)22-26-21(27-32-22)14-3-6-19-16(8-14)10-20(31-19)23(25,12-28)13-29/h3-6,8-10,28-29H,2,7,12-13,25H2,1H3
InChIKeyQGJMZSZLXFQNFO-UHFFFAOYSA-N
MW434.45 g/mol
LogP2.95
Rot. Bonds8

About 5-[3-[2-(2-amino-1,3-dihydroxypropan-2-yl)-1-benzofuran-5-yl]-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile

5-[3-[2-(2-amino-1,3-dihydroxypropan-2-yl)-1-benzofuran-5-yl]-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile (PubChem CID 46200292) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is 5-[3-[2-(2-amino-1,3-dihydroxypropan-2-yl)-1-benzofuran-5-yl]-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile.

Molecular Properties

Compound Name5-[3-[2-(2-amino-1,3-dihydroxypropan-2-yl)-1-benzofuran-5-yl]-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile
PubChem CID46200292
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name5-[3-[2-(2-amino-1,3-dihydroxypropan-2-yl)-1-benzofuran-5-yl]-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile
SMILESCCCOc1ccc(-c2nc(-c3ccc4oc(C(N)(CO)CO)cc4c3)no2)cc1C#N
InChIInChI=1S/C23H22N4O5/c1-2-7-30-18-5-4-15(9-17(18)11-24)22-26-21(27-32-22)14-3-6-19-16(8-14)10-20(31-19)23(25,12-28)13-29/h3-6,8-10,28-29H,2,7,12-13,25H2,1H3
InChIKeyQGJMZSZLXFQNFO-UHFFFAOYSA-N
XLogP2.95
TPSA151.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(2-amino-1,3-dihydroxypropan-2-yl)-1-benzofuran-5-yl]-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile?
The IUPAC name of 5-[3-[2-(2-amino-1,3-dihydroxypropan-2-yl)-1-benzofuran-5-yl]-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile (CID 46200292) is 5-[3-[2-(2-amino-1,3-dihydroxypropan-2-yl)-1-benzofuran-5-yl]-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile.
What is the SMILES notation for 5-[3-[2-(2-amino-1,3-dihydroxypropan-2-yl)-1-benzofuran-5-yl]-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile?
The canonical SMILES for 5-[3-[2-(2-amino-1,3-dihydroxypropan-2-yl)-1-benzofuran-5-yl]-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile is CCCOc1ccc(-c2nc(-c3ccc4oc(C(N)(CO)CO)cc4c3)no2)cc1C#N.
What is the InChIKey of 5-[3-[2-(2-amino-1,3-dihydroxypropan-2-yl)-1-benzofuran-5-yl]-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile?
The InChIKey is QGJMZSZLXFQNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-2-7-30-18-5-4-15(9-17(18)11-24)22-26-21(27-32-22)14-3-6-19-16(8-14)10-20(31-19)23(25,12-28)13-29/h3-6,8-10,28-29H,2,7,12-13,25H2,1H3.
What are the key properties of 5-[3-[2-(2-amino-1,3-dihydroxypropan-2-yl)-1-benzofuran-5-yl]-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile?
5-[3-[2-(2-amino-1,3-dihydroxypropan-2-yl)-1-benzofuran-5-yl]-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile has a molecular weight of 434.45 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(2-amino-1,3-dihydroxypropan-2-yl)-1-benzofuran-5-yl]-1,2,4-oxadiazol-5-yl]-2-propoxybenzonitrile is sourced from PubChem (CID 46200292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).