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

C27H31N5O3 — CID 52939528

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

5-[3-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 52939528) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 5-[3-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[3-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 52939528
• Molecular Formula: C27H31N5O3
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.24
• IUPAC Name: 5-[3-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4N3CCN(CCO)CC3)no2)cc1C#N
• InChI: InChI=1S/C27H31N5O3/c1-18(2)34-25-9-6-19(16-20(25)17-28)27-29-26(30-35-27)23-5-3-4-22-21(23)7-8-24(22)32-12-10-31(11-13-32)14-15-33/h3-6,9,16,18,24,33H,7-8,10-15H2,1-2H3
• InChIKey: IAUJZTQDPPCOEK-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 98.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[4-(2-hydroxyethyl)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-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 52939528) is 5-[3-[1-[4-(2-hydroxyethyl)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-[4-(2-hydroxyethyl)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-[4-(2-hydroxyethyl)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(-c3cccc4c3CCC4N3CCN(CCO)CC3)no2)cc1C#N.

What is the InChIKey of 5-[3-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is IAUJZTQDPPCOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-18(2)34-25-9-6-19(16-20(25)17-28)27-29-26(30-35-27)23-5-3-4-22-21(23)7-8-24(22)32-12-10-31(11-13-32)14-15-33/h3-6,9,16,18,24,33H,7-8,10-15H2,1-2H3.

What are the key properties of 5-[3-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

5-[3-[1-[4-(2-hydroxyethyl)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 473.58 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[4-(2-hydroxyethyl)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 52939528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).