N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide

C22H20N4O5 — CID 2980954

IUPACN-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C22H20N4O5/c27-21(19-10-11-20(31-19)26(29)30)23-17-6-8-18(9-7-17)24-12-14-25(15-13-24)22(28)16-4-2-1-3-5-16/h1-11H,12-15H2,(H,23,27)
InChIKeyUQNMPZMKCQSVEQ-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.40
Rot. Bonds5

About N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide

N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 2980954) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
PubChem CID2980954
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC NameN-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C22H20N4O5/c27-21(19-10-11-20(31-19)26(29)30)23-17-6-8-18(9-7-17)24-12-14-25(15-13-24)22(28)16-4-2-1-3-5-16/h1-11H,12-15H2,(H,23,27)
InChIKeyUQNMPZMKCQSVEQ-UHFFFAOYSA-N
XLogP3.40
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide (CID 2980954) is N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is UQNMPZMKCQSVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c27-21(19-10-11-20(31-19)26(29)30)23-17-6-8-18(9-7-17)24-12-14-25(15-13-24)22(28)16-4-2-1-3-5-16/h1-11H,12-15H2,(H,23,27).
What are the key properties of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 420.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 2980954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).