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

C25H21N5O5 — CID 24791729

IUPAC4-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide
SMILESO=C(Nc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H21N5O5/c31-24(17-8-10-18(11-9-17)30(33)34)27-22-19-5-1-2-6-20(19)35-23(22)25(32)29-15-13-28(14-16-29)21-7-3-4-12-26-21/h1-12H,13-16H2,(H,27,31)
InChIKeySFXLNNKUGPIJFS-UHFFFAOYSA-N
MW471.47 g/mol
LogP3.95
Rot. Bonds5

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

4-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide (PubChem CID 24791729) has the molecular formula C25H21N5O5 and a molecular weight of 471.47 g/mol. Its IUPAC name is 4-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide
PubChem CID24791729
Molecular FormulaC25H21N5O5
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC Name4-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide
SMILESO=C(Nc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H21N5O5/c31-24(17-8-10-18(11-9-17)30(33)34)27-22-19-5-1-2-6-20(19)35-23(22)25(32)29-15-13-28(14-16-29)21-7-3-4-12-26-21/h1-12H,13-16H2,(H,27,31)
InChIKeySFXLNNKUGPIJFS-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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Related Compounds

2-[[4-[5-[(3-Methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carbonyl]amino]benzoic acid
CID 52917417
4-[5-(1-benzofuran-2-carbonylamino)-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 52917419
N-(2-fluorophenyl)-4-[5-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
CID 52917491
4-[5-[[3-(fluoromethyl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 52917492
N-(2-fluorophenyl)-4-[5-[(3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
CID 52917631
4-[5-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 52917633
N-(2-fluorophenyl)-4-[5-[(3,6,7-trimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
CID 52917634
4-[5-[(3,5-dimethyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 52917635
N-(2-fluorophenyl)-4-[5-[(3-methyl-5-phenyl-1-benzofuran-2-carbonyl)amino]-2-pyridinyl]piperazine-1-carboxamide
CID 52917770
N-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
CID 57873515
N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1-benzofuran-2-carboxamide
CID 66551727
4-[5-[[3-(difluoromethyl)-1-benzofuran-2-carbonyl]amino]pyridin-2-yl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 67035798

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide?
The IUPAC name of 4-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide (CID 24791729) is 4-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide?
The canonical SMILES for 4-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide is O=C(Nc1c(C(=O)N2CCN(c3ccccn3)CC2)oc2ccccc12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide?
The InChIKey is SFXLNNKUGPIJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5/c31-24(17-8-10-18(11-9-17)30(33)34)27-22-19-5-1-2-6-20(19)35-23(22)25(32)29-15-13-28(14-16-29)21-7-3-4-12-26-21/h1-12H,13-16H2,(H,27,31).
What are the key properties of 4-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide?
4-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 4-nitro-N-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide is sourced from PubChem (CID 24791729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).