N-[1-(4-acetylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide

C18H24BrN3O3S — CID 25161798

IUPACN-[1-(4-acetylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C18H24BrN3O3S/c1-13(23)21-8-10-22(11-9-21)18(25)16(7-12-26-2)20-17(24)14-5-3-4-6-15(14)19/h3-6,16H,7-12H2,1-2H3,(H,20,24)
InChIKeyDSCIGEGWYCNHJY-UHFFFAOYSA-N
MW442.38 g/mol
LogP1.99
Rot. Bonds6

About N-[1-(4-acetylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide

N-[1-(4-acetylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide (PubChem CID 25161798) has the molecular formula C18H24BrN3O3S and a molecular weight of 442.38 g/mol. Its IUPAC name is N-[1-(4-acetylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[1-(4-acetylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
PubChem CID25161798
Molecular FormulaC18H24BrN3O3S
Molecular Weight442.38 g/mol
Exact Mass441.07
IUPAC NameN-[1-(4-acetylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C18H24BrN3O3S/c1-13(23)21-8-10-22(11-9-21)18(25)16(7-12-26-2)20-17(24)14-5-3-4-6-15(14)19/h3-6,16H,7-12H2,1-2H3,(H,20,24)
InChIKeyDSCIGEGWYCNHJY-UHFFFAOYSA-N
XLogP1.99
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide?
The IUPAC name of N-[1-(4-acetylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide (CID 25161798) is N-[1-(4-acetylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide.
What is the SMILES notation for N-[1-(4-acetylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide?
The canonical SMILES for N-[1-(4-acetylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide is CSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of N-[1-(4-acetylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide?
The InChIKey is DSCIGEGWYCNHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O3S/c1-13(23)21-8-10-22(11-9-21)18(25)16(7-12-26-2)20-17(24)14-5-3-4-6-15(14)19/h3-6,16H,7-12H2,1-2H3,(H,20,24).
What are the key properties of N-[1-(4-acetylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide?
N-[1-(4-acetylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide has a molecular weight of 442.38 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-acetylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide is sourced from PubChem (CID 25161798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).