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

C23H22BrN3O3 — CID 1293035

IUPAC5-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
SMILESCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Br)o4)cc3)CC2)cc1
InChIInChI=1S/C23H22BrN3O3/c1-16-2-4-17(5-3-16)23(29)27-14-12-26(13-15-27)19-8-6-18(7-9-19)25-22(28)20-10-11-21(24)30-20/h2-11H,12-15H2,1H3,(H,25,28)
InChIKeyCJZDEGVVGQBGSJ-UHFFFAOYSA-N
MW468.35 g/mol
LogP4.57
Rot. Bonds4

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

5-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide (PubChem CID 1293035) has the molecular formula C23H22BrN3O3 and a molecular weight of 468.35 g/mol. Its IUPAC name is 5-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
PubChem CID1293035
Molecular FormulaC23H22BrN3O3
Molecular Weight468.35 g/mol
Exact Mass467.08
IUPAC Name5-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
SMILESCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Br)o4)cc3)CC2)cc1
InChIInChI=1S/C23H22BrN3O3/c1-16-2-4-17(5-3-16)23(29)27-14-12-26(13-15-27)19-8-6-18(7-9-19)25-22(28)20-10-11-21(24)30-20/h2-11H,12-15H2,1H3,(H,25,28)
InChIKeyCJZDEGVVGQBGSJ-UHFFFAOYSA-N
XLogP4.57
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 54.57
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-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide (CID 1293035) is 5-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide is Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Br)o4)cc3)CC2)cc1.
What is the InChIKey of 5-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
The InChIKey is CJZDEGVVGQBGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3/c1-16-2-4-17(5-3-16)23(29)27-14-12-26(13-15-27)19-8-6-18(7-9-19)25-22(28)20-10-11-21(24)30-20/h2-11H,12-15H2,1H3,(H,25,28).
What are the key properties of 5-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide?
5-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide has a molecular weight of 468.35 g/mol, XLogP of 4.57, 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-(4-methylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 1293035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).