2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile

C22H22N4O2 — CID 122233948

IUPAC2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc(C4CCCN4)cc3)no2)cc1C#N
InChIInChI=1S/C22H22N4O2/c1-14(2)27-20-10-9-17(12-18(20)13-23)22-25-21(26-28-22)16-7-5-15(6-8-16)19-4-3-11-24-19/h5-10,12,14,19,24H,3-4,11H2,1-2H3
InChIKeyIJMAJQADHOQKFU-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.49
Rot. Bonds5

About 2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile

2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 122233948) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID122233948
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3ccc(C4CCCN4)cc3)no2)cc1C#N
InChIInChI=1S/C22H22N4O2/c1-14(2)27-20-10-9-17(12-18(20)13-23)22-25-21(26-28-22)16-7-5-15(6-8-16)19-4-3-11-24-19/h5-10,12,14,19,24H,3-4,11H2,1-2H3
InChIKeyIJMAJQADHOQKFU-UHFFFAOYSA-N
XLogP4.49
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 122233948) is 2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile is CC(C)Oc1ccc(-c2nc(-c3ccc(C4CCCN4)cc3)no2)cc1C#N.
What is the InChIKey of 2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is IJMAJQADHOQKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-14(2)27-20-10-9-17(12-18(20)13-23)22-25-21(26-28-22)16-7-5-15(6-8-16)19-4-3-11-24-19/h5-10,12,14,19,24H,3-4,11H2,1-2H3.
What are the key properties of 2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile?
2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 374.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-5-[3-(4-pyrrolidin-2-ylphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 122233948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).