N-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-3-nitrobenzamide

C25H20N4O7 — CID 46271164

IUPACN-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-3-nitrobenzamide
SMILESO=C(Nc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)oc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H20N4O7/c30-23(16-5-3-6-17(15-16)29(33)34)26-21-18-7-1-2-8-19(18)36-22(21)25(32)28-12-10-27(11-13-28)24(31)20-9-4-14-35-20/h1-9,14-15H,10-13H2,(H,26,30)
InChIKeyADMKIWUFCSBZQI-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.78
Rot. Bonds5

About N-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-3-nitrobenzamide

N-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-3-nitrobenzamide (PubChem CID 46271164) has the molecular formula C25H20N4O7 and a molecular weight of 488.46 g/mol. Its IUPAC name is N-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-3-nitrobenzamide
PubChem CID46271164
Molecular FormulaC25H20N4O7
Molecular Weight488.46 g/mol
Exact Mass488.13
IUPAC NameN-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-3-nitrobenzamide
SMILESO=C(Nc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)oc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H20N4O7/c30-23(16-5-3-6-17(15-16)29(33)34)26-21-18-7-1-2-8-19(18)36-22(21)25(32)28-12-10-27(11-13-28)24(31)20-9-4-14-35-20/h1-9,14-15H,10-13H2,(H,26,30)
InChIKeyADMKIWUFCSBZQI-UHFFFAOYSA-N
XLogP3.78
TPSA139.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.78
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

N-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-2-methylbenzamide
CID 20925872
N'-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-3-nitrobenzohydrazide
CID 27154833
N-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-2-methoxybenzamide
CID 20925969
2-ethoxy-N-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]acetamide
CID 20925927
N'-(3-nitrobenzoyl)furan-2-carbohydrazide
CID 3127339
3-fluoro-N-[2-(4-phenylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide
CID 20925795
3-(methoxymethyl)-N-[2-(morpholine-4-carbonyl)-1-benzofuran-3-yl]benzamide
CID 18092742
3-methoxy-N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]benzamide
CID 20926069
N-[2-(4-methylpiperazine-1-carbonyl)-1-benzofuran-3-yl]-5-nitrofuran-2-carboxamide
CID 53209577
N-[2-(azepane-1-carbonyl)-1-benzofuran-3-yl]-3-methoxybenzamide
CID 20926272
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 1452101
3-fluoro-N-[2-(4-methylpiperidine-1-carbonyl)-1-benzofuran-3-yl]benzamide
CID 20926283

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-3-nitrobenzamide?
The IUPAC name of N-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-3-nitrobenzamide (CID 46271164) is N-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-3-nitrobenzamide is O=C(Nc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)oc2ccccc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-3-nitrobenzamide?
The InChIKey is ADMKIWUFCSBZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O7/c30-23(16-5-3-6-17(15-16)29(33)34)26-21-18-7-1-2-8-19(18)36-22(21)25(32)28-12-10-27(11-13-28)24(31)20-9-4-14-35-20/h1-9,14-15H,10-13H2,(H,26,30).
What are the key properties of N-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-3-nitrobenzamide?
N-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-3-nitrobenzamide has a molecular weight of 488.46 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 46271164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).