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

C27H30N6O3 — CID 75966982

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

5-[3-[1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 75966982) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 5-[3-[1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[3-[1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 75966982
• Molecular Formula: C27H30N6O3
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.24
• IUPAC Name: 5-[3-[1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCC(=O)N3CCNCC3)no2)cc1C#N
• InChI: InChI=1S/C27H30N6O3/c1-17(2)35-24-9-6-18(14-19(24)15-28)27-31-26(32-36-27)22-5-3-4-21-20(22)7-8-23(21)30-16-25(34)33-12-10-29-11-13-33/h3-6,9,14,17,23,29-30H,7-8,10-13,16H2,1-2H3
• InChIKey: OILQAQNPQIPOSI-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 116.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 5-[3-[1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 75966982) is 5-[3-[1-[(2-oxo-2-piperazin-1-ylethyl)amino]-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-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 5-[3-[1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCC(=O)N3CCNCC3)no2)cc1C#N.

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

The InChIKey is OILQAQNPQIPOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-17(2)35-24-9-6-18(14-19(24)15-28)27-31-26(32-36-27)22-5-3-4-21-20(22)7-8-23(21)30-16-25(34)33-12-10-29-11-13-33/h3-6,9,14,17,23,29-30H,7-8,10-13,16H2,1-2H3.

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

5-[3-[1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 486.58 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 75966982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).