N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide

C25H22ClN7O2 — CID 22586990

IUPACN-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cccc(-n2cnnc2)n1
InChIInChI=1S/C25H22ClN7O2/c26-20-15-19(29-24(34)21-7-4-8-23(30-21)33-16-27-28-17-33)9-10-22(20)31-11-13-32(14-12-31)25(35)18-5-2-1-3-6-18/h1-10,15-17H,11-14H2,(H,29,34)
InChIKeyAXZUGNJTTXOYOE-UHFFFAOYSA-N
MW487.95 g/mol
LogP3.53
Rot. Bonds5

About N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide

N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide (PubChem CID 22586990) has the molecular formula C25H22ClN7O2 and a molecular weight of 487.95 g/mol. Its IUPAC name is N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
PubChem CID22586990
Molecular FormulaC25H22ClN7O2
Molecular Weight487.95 g/mol
Exact Mass487.15
IUPAC NameN-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cccc(-n2cnnc2)n1
InChIInChI=1S/C25H22ClN7O2/c26-20-15-19(29-24(34)21-7-4-8-23(30-21)33-16-27-28-17-33)9-10-22(20)31-11-13-32(14-12-31)25(35)18-5-2-1-3-6-18/h1-10,15-17H,11-14H2,(H,29,34)
InChIKeyAXZUGNJTTXOYOE-UHFFFAOYSA-N
XLogP3.53
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.95
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]naphthalene-2-carboxamide
CID 17111820
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2,4-dichlorobenzamide
CID 3338645
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-chlorobenzamide
CID 17319284
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2-methylpropanamide
CID 3161464
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-4-methyl-3-nitrobenzamide
CID 2084129
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17317777
N-[4-(benzylcarbamoyl)phenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
CID 22587016
[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone
CID 805199
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3,4-dichlorobenzamide
CID 1337040
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2-(4-methylphenoxy)acetamide
CID 17111823
(E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 17116204
N-(2-iodophenyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
CID 22586966

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide?
The IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide (CID 22586990) is N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cccc(-n2cnnc2)n1.
What is the InChIKey of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide?
The InChIKey is AXZUGNJTTXOYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O2/c26-20-15-19(29-24(34)21-7-4-8-23(30-21)33-16-27-28-17-33)9-10-22(20)31-11-13-32(14-12-31)25(35)18-5-2-1-3-6-18/h1-10,15-17H,11-14H2,(H,29,34).
What are the key properties of N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide?
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide has a molecular weight of 487.95 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 22586990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).