2-bromo-N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C19H27BrN2O2S — CID 55655017

IUPAC2-bromo-N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCC1CCCN(C(=O)C(CCSC)NC(=O)c2ccccc2Br)C1
InChIInChI=1S/C19H27BrN2O2S/c1-3-14-7-6-11-22(13-14)19(24)17(10-12-25-2)21-18(23)15-8-4-5-9-16(15)20/h4-5,8-9,14,17H,3,6-7,10-13H2,1-2H3,(H,21,23)
InChIKeyYWEPUMBHBPOVKA-UHFFFAOYSA-N
MW427.41 g/mol
LogP3.95
Rot. Bonds7

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

2-bromo-N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55655017) has the molecular formula C19H27BrN2O2S and a molecular weight of 427.41 g/mol. Its IUPAC name is 2-bromo-N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55655017
Molecular FormulaC19H27BrN2O2S
Molecular Weight427.41 g/mol
Exact Mass426.10
IUPAC Name2-bromo-N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCC1CCCN(C(=O)C(CCSC)NC(=O)c2ccccc2Br)C1
InChIInChI=1S/C19H27BrN2O2S/c1-3-14-7-6-11-22(13-14)19(24)17(10-12-25-2)21-18(23)15-8-4-5-9-16(15)20/h4-5,8-9,14,17H,3,6-7,10-13H2,1-2H3,(H,21,23)
InChIKeyYWEPUMBHBPOVKA-UHFFFAOYSA-N
XLogP3.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001719
2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112759946
2-bromo-N-[1-(2-methylmorpholin-4-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 46673844
2-bromo-N-[1-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112765466
1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 119167659
2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9165453
2-bromo-N-[(2R)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 30454991
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
N-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55408283
2-bromo-N-[(2S)-1-(ethoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51927561
2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide
CID 51967028
2-bromo-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9164086

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55655017) is 2-bromo-N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CCC1CCCN(C(=O)C(CCSC)NC(=O)c2ccccc2Br)C1.
What is the InChIKey of 2-bromo-N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is YWEPUMBHBPOVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O2S/c1-3-14-7-6-11-22(13-14)19(24)17(10-12-25-2)21-18(23)15-8-4-5-9-16(15)20/h4-5,8-9,14,17H,3,6-7,10-13H2,1-2H3,(H,21,23).
What are the key properties of 2-bromo-N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 427.41 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55655017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).