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

C22H20N4O5 — CID 1087125

IUPACN-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C22H20N4O5/c27-21(19-10-11-20(31-19)26(29)30)23-17-8-4-5-9-18(17)24-12-14-25(15-13-24)22(28)16-6-2-1-3-7-16/h1-11H,12-15H2,(H,23,27)
InChIKeyTVTAROZZZQUKMA-UHFFFAOYSA-N
MW420.43 g/mol
LogP3.40
Rot. Bonds5

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

N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 1087125) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
PubChem CID1087125
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC NameN-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESO=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C22H20N4O5/c27-21(19-10-11-20(31-19)26(29)30)23-17-8-4-5-9-18(17)24-12-14-25(15-13-24)22(28)16-6-2-1-3-7-16/h1-11H,12-15H2,(H,23,27)
InChIKeyTVTAROZZZQUKMA-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-morpholinophenyl)-5-nitrofuran-2-carboxamide
CID 2996093
[4-(Furan-2-carbonyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 873408
N-{2-[4-(phenylcarbonyl)piperazin-1-yl]phenyl}furan-2-carboxamide
CID 1087124
(4-(3,5-Dinitrobenzoyl)piperazin-1-yl)(furan-2-yl)methanone
CID 1931247
(4-Benzylpiperazin-1-yl)(5-nitrofuran-2-yl)methanone
CID 726209
N-(4-morpholin-4-ylphenyl)-5-nitrofuran-2-carboxamide
CID 774021
N-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 953649
N-[[4-(4-benzylpiperazin-1-yl)phenyl]methyl]-5-nitro-furan-2-carboxamide
CID 11633918
N-benzyl-5-nitrofuran-2-carboxamide
CID 2796393
5-nitro-N-(2-phenylethyl)furan-2-carboxamide
CID 676060
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 1048482
N-[4-(4-benzoyl-1-piperazinyl)phenyl]-5-nitro-2-furamide
CID 2980954

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide (CID 1087125) is N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide is O=C(Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is TVTAROZZZQUKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c27-21(19-10-11-20(31-19)26(29)30)23-17-8-4-5-9-18(17)24-12-14-25(15-13-24)22(28)16-6-2-1-3-7-16/h1-11H,12-15H2,(H,23,27).
What are the key properties of N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
N-[2-(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-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 1087125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).