5-bromo-N-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide

C22H21BrN4O3 — CID 112834519

IUPAC5-bromo-N-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1)c1ccc(Br)o1
InChIInChI=1S/C22H21BrN4O3/c23-20-8-7-19(30-20)21(28)25-18-5-3-17(4-6-18)22(29)27-12-10-26(11-13-27)15-16-2-1-9-24-14-16/h1-9,14H,10-13,15H2,(H,25,28)
InChIKeySHZGOGMIKGKRAW-UHFFFAOYSA-N
MW469.34 g/mol
LogP3.65
Rot. Bonds5

About 5-bromo-N-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide

5-bromo-N-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide (PubChem CID 112834519) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is 5-bromo-N-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide
PubChem CID112834519
Molecular FormulaC22H21BrN4O3
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC Name5-bromo-N-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1)c1ccc(Br)o1
InChIInChI=1S/C22H21BrN4O3/c23-20-8-7-19(30-20)21(28)25-18-5-3-17(4-6-18)22(29)27-12-10-26(11-13-27)15-16-2-1-9-24-14-16/h1-9,14H,10-13,15H2,(H,25,28)
InChIKeySHZGOGMIKGKRAW-UHFFFAOYSA-N
XLogP3.65
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(azepane-1-carbonyl)phenyl]-5-bromofuran-2-carboxamide
CID 17199012
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760
[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 86915311
5-bromo-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]furan-2-carboxamide
CID 16895864
5-bromo-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]furan-2-carboxamide
CID 108765983
(4-propan-2-ylphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 110709119
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 55646921
4-bromo-N-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]benzamide
CID 112807670
5-bromo-N-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide
CID 78888913
[4-(4-methylpyrazol-1-yl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55790458
(5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 78950056
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042737

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide (CID 112834519) is 5-bromo-N-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide is O=C(Nc1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide?
The InChIKey is SHZGOGMIKGKRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3/c23-20-8-7-19(30-20)21(28)25-18-5-3-17(4-6-18)22(29)27-12-10-26(11-13-27)15-16-2-1-9-24-14-16/h1-9,14H,10-13,15H2,(H,25,28).
What are the key properties of 5-bromo-N-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide?
5-bromo-N-[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide has a molecular weight of 469.34 g/mol, XLogP of 3.65, 5 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-(pyridin-3-ylmethyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 112834519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).