N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-2-carboxamide

C22H20BrN3O3 — CID 1253909

IUPACN-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc(Br)o1
InChIInChI=1S/C22H20BrN3O3/c23-20-11-10-19(29-20)21(27)24-17-6-8-18(9-7-17)25-12-14-26(15-13-25)22(28)16-4-2-1-3-5-16/h1-11H,12-15H2,(H,24,27)
InChIKeyJYIYDBVXMBSUEC-UHFFFAOYSA-N
MW454.32 g/mol
LogP4.26
Rot. Bonds4

About N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-2-carboxamide

N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-2-carboxamide (PubChem CID 1253909) has the molecular formula C22H20BrN3O3 and a molecular weight of 454.32 g/mol. Its IUPAC name is N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-2-carboxamide
PubChem CID1253909
Molecular FormulaC22H20BrN3O3
Molecular Weight454.32 g/mol
Exact Mass453.07
IUPAC NameN-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-2-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc(Br)o1
InChIInChI=1S/C22H20BrN3O3/c23-20-11-10-19(29-20)21(27)24-17-6-8-18(9-7-17)25-12-14-26(15-13-25)22(28)16-4-2-1-3-5-16/h1-11H,12-15H2,(H,24,27)
InChIKeyJYIYDBVXMBSUEC-UHFFFAOYSA-N
XLogP4.26
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-2-carboxamide?
The IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-2-carboxamide (CID 1253909) is N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-2-carboxamide.
What is the SMILES notation for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-2-carboxamide?
The canonical SMILES for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-2-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc(Br)o1.
What is the InChIKey of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-2-carboxamide?
The InChIKey is JYIYDBVXMBSUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3/c23-20-11-10-19(29-20)21(27)24-17-6-8-18(9-7-17)25-12-14-26(15-13-25)22(28)16-4-2-1-3-5-16/h1-11H,12-15H2,(H,24,27).
What are the key properties of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-2-carboxamide?
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-2-carboxamide has a molecular weight of 454.32 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-2-carboxamide is sourced from PubChem (CID 1253909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).