N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane

C26H28BrN5O2 — CID 157110301

IUPACN-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane
SMILESC.[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCNCC1
InChIInChI=1S/C25H24BrN5O2.CH4/c26-20-9-10-23(29-16-20)30-25(33)21-4-2-1-3-19(21)15-22(32)17-5-7-18(8-6-17)24(27)31-13-11-28-12-14-31;/h1-10,16,27-28H,11-15H2,(H,29,30,33);1H4/b27-24-;
InChIKeyAGTQZKNOBFPMSE-XLKZBTFOSA-N
MW522.45 g/mol
LogP4.39
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane

N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane (PubChem CID 157110301) has the molecular formula C26H28BrN5O2 and a molecular weight of 522.45 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane
PubChem CID157110301
Molecular FormulaC26H28BrN5O2
Molecular Weight522.45 g/mol
Exact Mass521.14
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane
SMILESC.[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCNCC1
InChIInChI=1S/C25H24BrN5O2.CH4/c26-20-9-10-23(29-16-20)30-25(33)21-4-2-1-3-19(21)15-22(32)17-5-7-18(8-6-17)24(27)31-13-11-28-12-14-31;/h1-10,16,27-28H,11-15H2,(H,29,30,33);1H4/b27-24-;
InChIKeyAGTQZKNOBFPMSE-XLKZBTFOSA-N
XLogP4.39
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-Bromo-2-pyridinyl)-1-naphthamide
CID 593268
N-[(2R)-4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 44393197
N-[(2R)-4-[(5-bromo-2-pyridinyl)amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]-4-[2-[(dimethylamino)methyl]phenyl]benzamide
CID 44393410
N-(5-bromopyridin-2-yl)naphthalene-2-carboxamide
CID 792421
2-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 4044164
4-benzoyl-N-(3-methylpyridin-2-yl)benzamide
CID 9119219
4-benzoyl-N-pyridin-2-ylbenzamide
CID 17397380
4-benzoyl-N-(5-methylpyridin-2-yl)benzamide
CID 24980870
4-benzoyl-N-(4-methylpyridin-2-yl)benzamide
CID 24980950
(4-Phenylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 774146
N-phenethyl-6-(4-(2-(trifluoromethyl)benzoyl)piperazin-1-yl)nicotinamide
CID 24989744
4-bromo-2-methyl-N-pyridin-2-ylbenzamide
CID 47265818

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane (CID 157110301) is N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane is C.[H]/N=C(/c1ccc(C(=O)Cc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1)N1CCNCC1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane?
The InChIKey is AGTQZKNOBFPMSE-XLKZBTFOSA-N. The full InChI is InChI=1S/C25H24BrN5O2.CH4/c26-20-9-10-23(29-16-20)30-25(33)21-4-2-1-3-19(21)15-22(32)17-5-7-18(8-6-17)24(27)31-13-11-28-12-14-31;/h1-10,16,27-28H,11-15H2,(H,29,30,33);1H4/b27-24-;.
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane?
N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane has a molecular weight of 522.45 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[2-oxo-2-[4-(piperazine-1-carboximidoyl)phenyl]ethyl]benzamide;methane is sourced from PubChem (CID 157110301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).