2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide

C22H17BrN4OS — CID 55813462

IUPAC2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
SMILESO=C(NCc1cnn(-c2ccccc2)c1)c1ccccc1Sc1ccc(Br)cn1
InChIInChI=1S/C22H17BrN4OS/c23-17-10-11-21(24-14-17)29-20-9-5-4-8-19(20)22(28)25-12-16-13-26-27(15-16)18-6-2-1-3-7-18/h1-11,13-15H,12H2,(H,25,28)
InChIKeyQIDLWSIJKXEPSH-UHFFFAOYSA-N
MW465.38 g/mol
LogP5.11
Rot. Bonds6

About 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide

2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide (PubChem CID 55813462) has the molecular formula C22H17BrN4OS and a molecular weight of 465.38 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
PubChem CID55813462
Molecular FormulaC22H17BrN4OS
Molecular Weight465.38 g/mol
Exact Mass464.03
IUPAC Name2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
SMILESO=C(NCc1cnn(-c2ccccc2)c1)c1ccccc1Sc1ccc(Br)cn1
InChIInChI=1S/C22H17BrN4OS/c23-17-10-11-21(24-14-17)29-20-9-5-4-8-19(20)22(28)25-12-16-13-26-27(15-16)18-6-2-1-3-7-18/h1-11,13-15H,12H2,(H,25,28)
InChIKeyQIDLWSIJKXEPSH-UHFFFAOYSA-N
XLogP5.11
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.38
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 55966169
5-bromo-2-chloro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 134036052
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide
CID 55966066
2-(5-bromo-2-oxo-1-pyridinyl)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 37340334
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-(2-morpholin-4-yl-2-phenylethyl)benzamide
CID 55966697
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55813556
2-(2-methoxyethoxy)-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 55996337
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[3-(methylamino)propyl]benzamide;dihydrochloride
CID 119432163
2,5-dichloro-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-3-carboxamide
CID 42044485
2-chloro-N-[(1-phenylpyrazol-4-yl)methyl]furan-3-carboxamide
CID 106685695
2-N,6-N-bis[(1-phenylpyrazol-4-yl)methyl]pyridine-2,6-dicarboxamide
CID 39058604
2-cyclopentylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 55884002

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide (CID 55813462) is 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide is O=C(NCc1cnn(-c2ccccc2)c1)c1ccccc1Sc1ccc(Br)cn1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
The InChIKey is QIDLWSIJKXEPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4OS/c23-17-10-11-21(24-14-17)29-20-9-5-4-8-19(20)22(28)25-12-16-13-26-27(15-16)18-6-2-1-3-7-18/h1-11,13-15H,12H2,(H,25,28).
What are the key properties of 2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide has a molecular weight of 465.38 g/mol, XLogP of 5.11, 6 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-[(1-phenylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 55813462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).