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

C24H24N4O5 — CID 17111700

IUPAC5-(3-nitrophenyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1
InChIInChI=1S/C24H24N4O5/c1-2-23(29)27-14-12-26(13-15-27)19-8-6-18(7-9-19)25-24(30)22-11-10-21(33-22)17-4-3-5-20(16-17)28(31)32/h3-11,16H,2,12-15H2,1H3,(H,25,30)
InChIKeyDOVWLAYLUFTQPA-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.17
Rot. Bonds6

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

5-(3-nitrophenyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide (PubChem CID 17111700) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-nitrophenyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide
PubChem CID17111700
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name5-(3-nitrophenyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1
InChIInChI=1S/C24H24N4O5/c1-2-23(29)27-14-12-26(13-15-27)19-8-6-18(7-9-19)25-24(30)22-11-10-21(33-22)17-4-3-5-20(16-17)28(31)32/h3-11,16H,2,12-15H2,1H3,(H,25,30)
InChIKeyDOVWLAYLUFTQPA-UHFFFAOYSA-N
XLogP4.17
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.17
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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Related Compounds

N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 22777361
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17117969
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17116425
N-(4-ethylphenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 940023
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17111809
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17050477
4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 3486849
N-(4-bromophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 1110113
5-(3-chlorophenyl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 22775537
N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17318182
5-(3-chlorophenyl)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17111658
N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 43913566

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-(3-nitrophenyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide (CID 17111700) is 5-(3-nitrophenyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3-nitrophenyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-(3-nitrophenyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide is CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2)CC1.
What is the InChIKey of 5-(3-nitrophenyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The InChIKey is DOVWLAYLUFTQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-2-23(29)27-14-12-26(13-15-27)19-8-6-18(7-9-19)25-24(30)22-11-10-21(33-22)17-4-3-5-20(16-17)28(31)32/h3-11,16H,2,12-15H2,1H3,(H,25,30).
What are the key properties of 5-(3-nitrophenyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide?
5-(3-nitrophenyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 17111700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).