5-bromo-N-[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide

C23H19BrN4O3 — CID 24981331

IUPAC5-bromo-N-[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide
SMILESN#Cc1ccccc1N1CCN(C(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1
InChIInChI=1S/C23H19BrN4O3/c24-21-10-9-20(31-21)22(29)26-18-7-5-16(6-8-18)23(30)28-13-11-27(12-14-28)19-4-2-1-3-17(19)15-25/h1-10H,11-14H2,(H,26,29)
InChIKeyKKDAFJDSMXLWMV-UHFFFAOYSA-N
MW479.33 g/mol
LogP4.13
Rot. Bonds4

About 5-bromo-N-[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide

5-bromo-N-[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide (PubChem CID 24981331) has the molecular formula C23H19BrN4O3 and a molecular weight of 479.33 g/mol. Its IUPAC name is 5-bromo-N-[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide
PubChem CID24981331
Molecular FormulaC23H19BrN4O3
Molecular Weight479.33 g/mol
Exact Mass478.06
IUPAC Name5-bromo-N-[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide
SMILESN#Cc1ccccc1N1CCN(C(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1
InChIInChI=1S/C23H19BrN4O3/c24-21-10-9-20(31-21)22(29)26-18-7-5-16(6-8-18)23(30)28-13-11-27(12-14-28)19-4-2-1-3-17(19)15-25/h1-10H,11-14H2,(H,26,29)
InChIKeyKKDAFJDSMXLWMV-UHFFFAOYSA-N
XLogP4.13
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide (CID 24981331) is 5-bromo-N-[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide is N#Cc1ccccc1N1CCN(C(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1.
What is the InChIKey of 5-bromo-N-[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide?
The InChIKey is KKDAFJDSMXLWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O3/c24-21-10-9-20(31-21)22(29)26-18-7-5-16(6-8-18)23(30)28-13-11-27(12-14-28)19-4-2-1-3-17(19)15-25/h1-10H,11-14H2,(H,26,29).
What are the key properties of 5-bromo-N-[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide?
5-bromo-N-[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide has a molecular weight of 479.33 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 24981331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).