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

C28H23ClN4O5 — CID 17319265

IUPACN-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C28H23ClN4O5/c29-22-18-20(30-27(34)26-13-12-25(38-26)21-8-4-5-9-23(21)33(36)37)10-11-24(22)31-14-16-32(17-15-31)28(35)19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,30,34)
InChIKeyKJKMRTOVZWTLBJ-UHFFFAOYSA-N
MW530.97 g/mol
LogP5.72
Rot. Bonds6

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

N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 17319265) has the molecular formula C28H23ClN4O5 and a molecular weight of 530.97 g/mol. Its IUPAC name is N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
PubChem CID17319265
Molecular FormulaC28H23ClN4O5
Molecular Weight530.97 g/mol
Exact Mass530.14
IUPAC NameN-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C28H23ClN4O5/c29-22-18-20(30-27(34)26-13-12-25(38-26)21-8-4-5-9-23(21)33(36)37)10-11-24(22)31-14-16-32(17-15-31)28(35)19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,30,34)
InChIKeyKJKMRTOVZWTLBJ-UHFFFAOYSA-N
XLogP5.72
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.97
LogP ≤ 55.72
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-morpholin-4-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 1244911
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 1254503
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 3906936
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide
CID 2084129
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17092844
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17111809
N-[4-(4-benzylpiperazin-1-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17118246
N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 43913297
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317802
5-(2-nitrophenyl)-N-[2-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 17111769
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 3958836
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 1243960

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 17319265) is N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
The InChIKey is KJKMRTOVZWTLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O5/c29-22-18-20(30-27(34)26-13-12-25(38-26)21-8-4-5-9-23(21)33(36)37)10-11-24(22)31-14-16-32(17-15-31)28(35)19-6-2-1-3-7-19/h1-13,18H,14-17H2,(H,30,34).
What are the key properties of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide?
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 530.97 g/mol, XLogP of 5.72, 6 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)-3-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17319265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).