5-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide

C16H18BrN3O2 — CID 1017517

IUPAC5-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1
InChIInChI=1S/C16H18BrN3O2/c1-19-8-10-20(11-9-19)13-4-2-12(3-5-13)18-16(21)14-6-7-15(17)22-14/h2-7H,8-11H2,1H3,(H,18,21)
InChIKeyFRBBRTZSUHKCCB-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.05
Rot. Bonds3

About 5-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide

5-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide (PubChem CID 1017517) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is 5-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
PubChem CID1017517
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Name5-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1
InChIInChI=1S/C16H18BrN3O2/c1-19-8-10-20(11-9-19)13-4-2-12(3-5-13)18-16(21)14-6-7-15(17)22-14/h2-7H,8-11H2,1H3,(H,18,21)
InChIKeyFRBBRTZSUHKCCB-UHFFFAOYSA-N
XLogP3.05
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide (CID 1017517) is 5-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide is CN1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1.
What is the InChIKey of 5-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The InChIKey is FRBBRTZSUHKCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c1-19-8-10-20(11-9-19)13-4-2-12(3-5-13)18-16(21)14-6-7-15(17)22-14/h2-7H,8-11H2,1H3,(H,18,21).
What are the key properties of 5-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide?
5-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide has a molecular weight of 364.24 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 1017517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).