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

C23H21ClN4O5 — CID 17111809

IUPACN-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2Cl)CC1
InChIInChI=1S/C23H21ClN4O5/c1-15(29)26-9-11-27(12-10-26)20-6-5-17(14-19(20)24)25-23(30)22-8-7-21(33-22)16-3-2-4-18(13-16)28(31)32/h2-8,13-14H,9-12H2,1H3,(H,25,30)
InChIKeyJWRMIRAPZRQGIP-UHFFFAOYSA-N
MW468.90 g/mol
LogP4.43
Rot. Bonds5

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

N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 17111809) has the molecular formula C23H21ClN4O5 and a molecular weight of 468.90 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-nitrophenyl)furan-2-carboxamide
PubChem CID17111809
Molecular FormulaC23H21ClN4O5
Molecular Weight468.90 g/mol
Exact Mass468.12
IUPAC NameN-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-nitrophenyl)furan-2-carboxamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2Cl)CC1
InChIInChI=1S/C23H21ClN4O5/c1-15(29)26-9-11-27(12-10-26)20-6-5-17(14-19(20)24)25-23(30)22-8-7-21(33-22)16-3-2-4-18(13-16)28(31)32/h2-8,13-14H,9-12H2,1H3,(H,25,30)
InChIKeyJWRMIRAPZRQGIP-UHFFFAOYSA-N
XLogP4.43
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 54.43
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-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17050477
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17117969
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17111808
N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 43913566
5-(3-nitrophenyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 17111700
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17117990
N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 22777361
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17118198
N-[(3-chloro-4-methylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5174614
N-(4-ethylphenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 940023
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17319265
N-(4-bromophenyl)-5-(3-nitrophenyl)furan-2-carboxamide
CID 1110113

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 17111809) is N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-nitrophenyl)furan-2-carboxamide is CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2Cl)CC1.
What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
The InChIKey is JWRMIRAPZRQGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O5/c1-15(29)26-9-11-27(12-10-26)20-6-5-17(14-19(20)24)25-23(30)22-8-7-21(33-22)16-3-2-4-18(13-16)28(31)32/h2-8,13-14H,9-12H2,1H3,(H,25,30).
What are the key properties of N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-nitrophenyl)furan-2-carboxamide?
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 468.90 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17111809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).