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

C18H20BrN3O3 — CID 1048451

IUPAC5-bromo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1
InChIInChI=1S/C18H20BrN3O3/c1-2-17(23)22-11-9-21(10-12-22)14-5-3-13(4-6-14)20-18(24)15-7-8-16(19)25-15/h3-8H,2,9-12H2,1H3,(H,20,24)
InChIKeyQJBDKSNVJPPLMZ-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.35
Rot. Bonds4

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

5-bromo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide (PubChem CID 1048451) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is 5-bromo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide
PubChem CID1048451
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name5-bromo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1
InChIInChI=1S/C18H20BrN3O3/c1-2-17(23)22-11-9-21(10-12-22)14-5-3-13(4-6-14)20-18(24)15-7-8-16(19)25-15/h3-8H,2,9-12H2,1H3,(H,20,24)
InChIKeyQJBDKSNVJPPLMZ-UHFFFAOYSA-N
XLogP3.35
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.35
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-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide (CID 1048451) is 5-bromo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide is CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1.
What is the InChIKey of 5-bromo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The InChIKey is QJBDKSNVJPPLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c1-2-17(23)22-11-9-21(10-12-22)14-5-3-13(4-6-14)20-18(24)15-7-8-16(19)25-15/h3-8H,2,9-12H2,1H3,(H,20,24).
What are the key properties of 5-bromo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide?
5-bromo-N-[4-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide has a molecular weight of 406.28 g/mol, XLogP of 3.35, 4 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-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 1048451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).