N-[2-(4-acetylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide

C23H22N4O5 — CID 2979212

IUPACN-[2-(4-acetylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1
InChIInChI=1S/C23H22N4O5/c1-16(28)25-11-13-26(14-12-25)20-8-3-2-7-19(20)24-23(29)22-10-9-21(32-22)17-5-4-6-18(15-17)27(30)31/h2-10,15H,11-14H2,1H3,(H,24,29)
InChIKeyQSZCJFHLJBAOOH-UHFFFAOYSA-N
MW434.45 g/mol
LogP3.78
Rot. Bonds5

About N-[2-(4-acetylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide

N-[2-(4-acetylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 2979212) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is N-[2-(4-acetylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-acetylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID2979212
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC NameN-[2-(4-acetylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1
InChIInChI=1S/C23H22N4O5/c1-16(28)25-11-13-26(14-12-25)20-8-3-2-7-19(20)24-23(29)22-10-9-21(32-22)17-5-4-6-18(15-17)27(30)31/h2-10,15H,11-14H2,1H3,(H,24,29)
InChIKeyQSZCJFHLJBAOOH-UHFFFAOYSA-N
XLogP3.78
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[2-(4-acetylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[2-(4-acetylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 2979212) is N-[2-(4-acetylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-(4-acetylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[2-(4-acetylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide is CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1.
What is the InChIKey of N-[2-(4-acetylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is QSZCJFHLJBAOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5/c1-16(28)25-11-13-26(14-12-25)20-8-3-2-7-19(20)24-23(29)22-10-9-21(32-22)17-5-4-6-18(15-17)27(30)31/h2-10,15H,11-14H2,1H3,(H,24,29).
What are the key properties of N-[2-(4-acetylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[2-(4-acetylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 434.45 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-acetylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 2979212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).