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

C18H26BrN3O2S — CID 112759946

IUPAC2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCN1CCN(C(=O)C(CCSC)NC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C18H26BrN3O2S/c1-3-21-9-11-22(12-10-21)18(24)16(8-13-25-2)20-17(23)14-6-4-5-7-15(14)19/h4-7,16H,3,8-13H2,1-2H3,(H,20,23)
InChIKeyUENSYVNZDSZMSS-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.46
Rot. Bonds7

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

2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 112759946) has the molecular formula C18H26BrN3O2S and a molecular weight of 428.40 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID112759946
Molecular FormulaC18H26BrN3O2S
Molecular Weight428.40 g/mol
Exact Mass427.09
IUPAC Name2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCN1CCN(C(=O)C(CCSC)NC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C18H26BrN3O2S/c1-3-21-9-11-22(12-10-21)18(24)16(8-13-25-2)20-17(23)14-6-4-5-7-15(14)19/h4-7,16H,3,8-13H2,1-2H3,(H,20,23)
InChIKeyUENSYVNZDSZMSS-UHFFFAOYSA-N
XLogP2.46
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[1-[4-(2-methylpropyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 112765466
2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001719
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-[(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
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 55376070
2-bromo-N-[(2S)-1-(ethoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51927561
2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9165453
2-bromo-N-[(2S)-1-[methoxy(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51708474
N-[1-(4-ethylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 78774150
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-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 112759946) is 2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CCN1CCN(C(=O)C(CCSC)NC(=O)c2ccccc2Br)CC1.
What is the InChIKey of 2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is UENSYVNZDSZMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O2S/c1-3-21-9-11-22(12-10-21)18(24)16(8-13-25-2)20-17(23)14-6-4-5-7-15(14)19/h4-7,16H,3,8-13H2,1-2H3,(H,20,23).
What are the key properties of 2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 428.40 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(4-ethylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 112759946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).