2-bromo-N-[1-[(2-methoxy-3-pyridinyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C19H22BrN3O3S — CID 46402336

IUPAC2-bromo-N-[1-[(2-methoxy-3-pyridinyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ncccc1CNC(=O)C(CCSC)NC(=O)c1ccccc1Br
InChIInChI=1S/C19H22BrN3O3S/c1-26-19-13(6-5-10-21-19)12-22-18(25)16(9-11-27-2)23-17(24)14-7-3-4-8-15(14)20/h3-8,10,16H,9,11-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyYFCMVKTUVRGJAV-UHFFFAOYSA-N
MW452.37 g/mol
LogP3.02
Rot. Bonds9

About 2-bromo-N-[1-[(2-methoxy-3-pyridinyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[1-[(2-methoxy-3-pyridinyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 46402336) has the molecular formula C19H22BrN3O3S and a molecular weight of 452.37 g/mol. Its IUPAC name is 2-bromo-N-[1-[(2-methoxy-3-pyridinyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[(2-methoxy-3-pyridinyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID46402336
Molecular FormulaC19H22BrN3O3S
Molecular Weight452.37 g/mol
Exact Mass451.06
IUPAC Name2-bromo-N-[1-[(2-methoxy-3-pyridinyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ncccc1CNC(=O)C(CCSC)NC(=O)c1ccccc1Br
InChIInChI=1S/C19H22BrN3O3S/c1-26-19-13(6-5-10-21-19)12-22-18(25)16(9-11-27-2)23-17(24)14-7-3-4-8-15(14)20/h3-8,10,16H,9,11-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyYFCMVKTUVRGJAV-UHFFFAOYSA-N
XLogP3.02
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[1-[(2-chlorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001938
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CID 55952424
2-bromo-N-[4-methylsulfanyl-1-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 55474370
2-bromo-N-[1-(3,5-dimethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001995
2-bromo-N-[(2S)-1-(ethoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
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2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
2-bromo-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9164086
2-amino-N-[(2-methoxy-3-pyridinyl)methyl]benzamide
CID 61213958
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 43062598
2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide
CID 46562958
N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 55861268
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-[(2-methoxy-3-pyridinyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-[(2-methoxy-3-pyridinyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 46402336) is 2-bromo-N-[1-[(2-methoxy-3-pyridinyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[(2-methoxy-3-pyridinyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[(2-methoxy-3-pyridinyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is COc1ncccc1CNC(=O)C(CCSC)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[1-[(2-methoxy-3-pyridinyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is YFCMVKTUVRGJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O3S/c1-26-19-13(6-5-10-21-19)12-22-18(25)16(9-11-27-2)23-17(24)14-7-3-4-8-15(14)20/h3-8,10,16H,9,11-12H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 2-bromo-N-[1-[(2-methoxy-3-pyridinyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[1-[(2-methoxy-3-pyridinyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 452.37 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[(2-methoxy-3-pyridinyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 46402336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).