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

C18H25BrN2O2S — CID 43001719

IUPAC2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCCC(C)C1
InChIInChI=1S/C18H25BrN2O2S/c1-13-6-5-10-21(12-13)18(23)16(9-11-24-2)20-17(22)14-7-3-4-8-15(14)19/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3,(H,20,22)
InChIKeyFWZZWUWQHBOQRH-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.56
Rot. Bonds6

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

2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 43001719) has the molecular formula C18H25BrN2O2S and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID43001719
Molecular FormulaC18H25BrN2O2S
Molecular Weight413.38 g/mol
Exact Mass412.08
IUPAC Name2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCCC(C)C1
InChIInChI=1S/C18H25BrN2O2S/c1-13-6-5-10-21(12-13)18(23)16(9-11-24-2)20-17(22)14-7-3-4-8-15(14)19/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3,(H,20,22)
InChIKeyFWZZWUWQHBOQRH-UHFFFAOYSA-N
XLogP3.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[1-(3-ethylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55655017
2-bromo-N-[1-(2-methylmorpholin-4-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 46673844
2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112759946
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
N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 51149469
(2-bromophenyl)-(3-methylpiperidin-1-yl)methanone
CID 2842644
2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-piperidin-1-ylpropyl]amino]butan-2-yl]benzamide
CID 51967028

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 43001719) is 2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCCC(C)C1.
What is the InChIKey of 2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is FWZZWUWQHBOQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2S/c1-13-6-5-10-21(12-13)18(23)16(9-11-24-2)20-17(22)14-7-3-4-8-15(14)19/h3-4,7-8,13,16H,5-6,9-12H2,1-2H3,(H,20,22).
What are the key properties of 2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 413.38 g/mol, XLogP of 3.56, 6 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-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 43001719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).