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

IUPAC5-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-(tetrazol-1-yl)benzonitrile
SMILESN#Cc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1-n1cnnn1
InChIInChI=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
InChIKeyDSUIUPVDQGPVGT-UHFFFAOYSA-N
MW457.49 g/mol
LogP1.13
Rot. Bonds6

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 Name5-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-(tetrazol-1-yl)benzonitrile
PubChem CID67516958
Molecular FormulaC24H23N7O3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Name5-[2-oxo-2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-(tetrazol-1-yl)benzonitrile
SMILESN#Cc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1-n1cnnn1
InChIInChI=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
InChIKeyDSUIUPVDQGPVGT-UHFFFAOYSA-N
XLogP1.13
TPSA117.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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).