5-[3-(1-piperazin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C25H27N5O2 — CID 52938424

IUPAC5-[3-(1-piperazin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4N3CCNCC3)no2)cc1C#N
InChIInChI=1S/C25H27N5O2/c1-16(2)31-23-9-6-17(14-18(23)15-26)25-28-24(29-32-25)21-5-3-4-20-19(21)7-8-22(20)30-12-10-27-11-13-30/h3-6,9,14,16,22,27H,7-8,10-13H2,1-2H3
InChIKeyHDOFCQRFEQVZDK-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.95
Rot. Bonds5

About 5-[3-(1-piperazin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-(1-piperazin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 52938424) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 5-[3-(1-piperazin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-(1-piperazin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID52938424
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name5-[3-(1-piperazin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4N3CCNCC3)no2)cc1C#N
InChIInChI=1S/C25H27N5O2/c1-16(2)31-23-9-6-17(14-18(23)15-26)25-28-24(29-32-25)21-5-3-4-20-19(21)7-8-22(20)30-12-10-27-11-13-30/h3-6,9,14,16,22,27H,7-8,10-13H2,1-2H3
InChIKeyHDOFCQRFEQVZDK-UHFFFAOYSA-N
XLogP3.95
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-piperazin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-(1-piperazin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 52938424) is 5-[3-(1-piperazin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[3-(1-piperazin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-(1-piperazin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4N3CCNCC3)no2)cc1C#N.
What is the InChIKey of 5-[3-(1-piperazin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is HDOFCQRFEQVZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-16(2)31-23-9-6-17(14-18(23)15-26)25-28-24(29-32-25)21-5-3-4-20-19(21)7-8-22(20)30-12-10-27-11-13-30/h3-6,9,14,16,22,27H,7-8,10-13H2,1-2H3.
What are the key properties of 5-[3-(1-piperazin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-(1-piperazin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 429.52 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-piperazin-1-yl-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 52938424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).