2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C19H23BrN4O2S — CID 55496924

IUPAC2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)Nc1ccc(N(C)C)nc1
InChIInChI=1S/C19H23BrN4O2S/c1-24(2)17-9-8-13(12-21-17)22-19(26)16(10-11-27-3)23-18(25)14-6-4-5-7-15(14)20/h4-9,12,16H,10-11H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyJTUQGUOOYDHOCK-UHFFFAOYSA-N
MW451.39 g/mol
LogP3.40
Rot. Bonds8

About 2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55496924) has the molecular formula C19H23BrN4O2S and a molecular weight of 451.39 g/mol. Its IUPAC name is 2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55496924
Molecular FormulaC19H23BrN4O2S
Molecular Weight451.39 g/mol
Exact Mass450.07
IUPAC Name2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)Nc1ccc(N(C)C)nc1
InChIInChI=1S/C19H23BrN4O2S/c1-24(2)17-9-8-13(12-21-17)22-19(26)16(10-11-27-3)23-18(25)14-6-4-5-7-15(14)20/h4-9,12,16H,10-11H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyJTUQGUOOYDHOCK-UHFFFAOYSA-N
XLogP3.40
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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2-bromo-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001578
methyl 2-[3-[[(2R)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate
CID 51939267
methyl 2-[3-[[(2S)-2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]phenoxy]acetate
CID 51939268
2-bromo-N-[(2S)-1-[methoxy(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
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2-bromo-N-[1-[[1-[2-(diethylamino)ethyl]pyrazol-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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2-bromo-N-[(2R)-1-(2,4-difluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 41071797
N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
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2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55496924) is 2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Br)C(=O)Nc1ccc(N(C)C)nc1.
What is the InChIKey of 2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is JTUQGUOOYDHOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O2S/c1-24(2)17-9-8-13(12-21-17)22-19(26)16(10-11-27-3)23-18(25)14-6-4-5-7-15(14)20/h4-9,12,16H,10-11H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of 2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 451.39 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55496924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).