2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide

C23H19BrN4OS — CID 55966169

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(-n2cccn2)cc1)c1ccccc1Sc1ccc(Br)cn1
InChIInChI=1S/C23H19BrN4OS/c24-18-8-11-22(26-16-18)30-21-5-2-1-4-20(21)23(29)25-14-12-17-6-9-19(10-7-17)28-15-3-13-27-28/h1-11,13,15-16H,12,14H2,(H,25,29)
InChIKeyGUXAZVGXHAWAFR-UHFFFAOYSA-N
MW479.40 g/mol
LogP5.15
Rot. Bonds7

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide

2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide (PubChem CID 55966169) has the molecular formula C23H19BrN4OS and a molecular weight of 479.40 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
PubChem CID55966169
Molecular FormulaC23H19BrN4OS
Molecular Weight479.40 g/mol
Exact Mass478.05
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(-n2cccn2)cc1)c1ccccc1Sc1ccc(Br)cn1
InChIInChI=1S/C23H19BrN4OS/c24-18-8-11-22(26-16-18)30-21-5-2-1-4-20(21)23(29)25-14-12-17-6-9-19(10-7-17)28-15-3-13-27-28/h1-11,13,15-16H,12,14H2,(H,25,29)
InChIKeyGUXAZVGXHAWAFR-UHFFFAOYSA-N
XLogP5.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromophenyl)-5-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrazole-4-carboxamide
CID 32708087
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 55813462
4-bromo-2-fluoro-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 26081859
N-[2-[[2-[(5-bromo-2-pyridinyl)sulfanyl]benzoyl]amino]ethyl]furan-2-carboxamide
CID 55967071
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride
CID 119432163
2-(difluoromethoxy)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 31002817
5-ethyl-1-phenyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]pyrazole-4-carboxamide
CID 46577228
2,3-dimethyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 41412698
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide
CID 55966066
N-[2-(4-pyrazol-1-ylphenyl)ethyl]quinoline-2-carboxamide
CID 41412655
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-pyrrolidin-3-ylbenzamide;dihydrochloride
CID 119452204
4-bromo-3,5-dimethoxy-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 26081852

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide (CID 55966169) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide is O=C(NCCc1ccc(-n2cccn2)cc1)c1ccccc1Sc1ccc(Br)cn1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide?
The InChIKey is GUXAZVGXHAWAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4OS/c24-18-8-11-22(26-16-18)30-21-5-2-1-4-20(21)23(29)25-14-12-17-6-9-19(10-7-17)28-15-3-13-27-28/h1-11,13,15-16H,12,14H2,(H,25,29).
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide?
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide has a molecular weight of 479.40 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 55966169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).