3-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide

C25H21N5O5 — CID 24791774

IUPAC3-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide
SMILESO=C(Nc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21N5O5/c31-24(17-6-5-7-18(16-17)30(33)34)27-22-19-8-1-2-9-20(19)35-23(22)25(32)29-14-12-28(13-15-29)21-10-3-4-11-26-21/h1-11,16H,12-15H2,(H,27,31)
InChIKeyYEHNSDDXPQAJTI-UHFFFAOYSA-N
MW471.47 g/mol
LogP3.95
Rot. Bonds5

About 3-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide

3-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide (PubChem CID 24791774) has the molecular formula C25H21N5O5 and a molecular weight of 471.47 g/mol. Its IUPAC name is 3-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide
PubChem CID24791774
Molecular FormulaC25H21N5O5
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC Name3-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide
SMILESO=C(Nc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H21N5O5/c31-24(17-6-5-7-18(16-17)30(33)34)27-22-19-8-1-2-9-20(19)35-23(22)25(32)29-14-12-28(13-15-29)21-10-3-4-11-26-21/h1-11,16H,12-15H2,(H,27,31)
InChIKeyYEHNSDDXPQAJTI-UHFFFAOYSA-N
XLogP3.95
TPSA121.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide?
The IUPAC name of 3-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide (CID 24791774) is 3-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide?
The canonical SMILES for 3-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide is O=C(Nc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2ccccc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide?
The InChIKey is YEHNSDDXPQAJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5/c31-24(17-6-5-7-18(16-17)30(33)34)27-22-19-8-1-2-9-20(19)35-23(22)25(32)29-14-12-28(13-15-29)21-10-3-4-11-26-21/h1-11,16H,12-15H2,(H,27,31).
What are the key properties of 3-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide?
3-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide has a molecular weight of 471.47 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 3-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide is sourced from PubChem (CID 24791774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).