5-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-(tetrazol-1-yl)benzonitrile

C24H23N7O3 — CID 67516958

About 5-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-(tetrazol-1-yl)benzonitrile

5-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-(tetrazol-1-yl)benzonitrile (PubChem CID 67516958) has the molecular formula C24H23N7O3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 5-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-(tetrazol-1-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-(tetrazol-1-yl)benzonitrile
• PubChem CID: 67516958
• Molecular Formula: C24H23N7O3
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.19
• IUPAC Name: 5-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-(tetrazol-1-yl)benzonitrile
• SMILES: N#Cc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1-n1cnnn1
• InChI: InChI=1S/C24H23N7O3/c25-14-19-12-18(2-4-22(19)31-16-26-27-28-31)13-23(32)30-9-7-29(8-10-30)6-5-17-1-3-21-20(11-17)15-34-24(21)33/h1-4,11-12,16H,5-10,13,15H2
• InChIKey: DSUIUPVDQGPVGT-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 117.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-(tetrazol-1-yl)benzonitrile?

The IUPAC name of 5-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-(tetrazol-1-yl)benzonitrile (CID 67516958) is 5-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-(tetrazol-1-yl)benzonitrile.

What is the SMILES notation for 5-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-(tetrazol-1-yl)benzonitrile?

The canonical SMILES for 5-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-(tetrazol-1-yl)benzonitrile is N#Cc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1-n1cnnn1.

What is the InChIKey of 5-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-(tetrazol-1-yl)benzonitrile?

The InChIKey is DSUIUPVDQGPVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O3/c25-14-19-12-18(2-4-22(19)31-16-26-27-28-31)13-23(32)30-9-7-29(8-10-30)6-5-17-1-3-21-20(11-17)15-34-24(21)33/h1-4,11-12,16H,5-10,13,15H2.

What are the key properties of 5-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-(tetrazol-1-yl)benzonitrile?

5-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-(tetrazol-1-yl)benzonitrile has a molecular weight of 457.49 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-(tetrazol-1-yl)benzonitrile is sourced from PubChem (CID 67516958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).