N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide

C26H27ClN4O5 — CID 17091567

IUPACN-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)CC1
InChIInChI=1S/C26H27ClN4O5/c1-3-4-25(32)30-13-11-29(12-14-30)21-8-6-18(27)16-20(21)28-26(33)24-10-9-23(36-24)19-7-5-17(2)15-22(19)31(34)35/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,28,33)
InChIKeyIGTOAHFUBUELTD-UHFFFAOYSA-N
MW510.98 g/mol
LogP5.52
Rot. Bonds7

About N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide

N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide (PubChem CID 17091567) has the molecular formula C26H27ClN4O5 and a molecular weight of 510.98 g/mol. Its IUPAC name is N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
PubChem CID17091567
Molecular FormulaC26H27ClN4O5
Molecular Weight510.98 g/mol
Exact Mass510.17
IUPAC NameN-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)CC1
InChIInChI=1S/C26H27ClN4O5/c1-3-4-25(32)30-13-11-29(12-14-30)21-8-6-18(27)16-20(21)28-26(33)24-10-9-23(36-24)19-7-5-17(2)15-22(19)31(34)35/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,28,33)
InChIKeyIGTOAHFUBUELTD-UHFFFAOYSA-N
XLogP5.52
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.98
LogP ≤ 55.52
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'}

Analyze N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 17091568
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17091564
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(3-chloro-4-fluorophenyl)furan-2-carboxamide
CID 17091566
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-chlorophenyl)acetamide
CID 17091526
5-(2-nitrophenyl)-N-[2-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 17111769
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 2971790
5-(4-methyl-2-nitrophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 4972219
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 78772512
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17117990
2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione
CID 27808712
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 17092277
[5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione
CID 23877091

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide (CID 17091567) is N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide is CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)CC1.
What is the InChIKey of N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide?
The InChIKey is IGTOAHFUBUELTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O5/c1-3-4-25(32)30-13-11-29(12-14-30)21-8-6-18(27)16-20(21)28-26(33)24-10-9-23(36-24)19-7-5-17(2)15-22(19)31(34)35/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,28,33).
What are the key properties of N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide?
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide has a molecular weight of 510.98 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17091567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).