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

C18H25BrN2O2S — CID 4883845

IUPAC2-bromo-N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCC(C)CC1
InChIInChI=1S/C18H25BrN2O2S/c1-13-7-10-21(11-8-13)18(23)16(9-12-24-2)20-17(22)14-5-3-4-6-15(14)19/h3-6,13,16H,7-12H2,1-2H3,(H,20,22)
InChIKeyNVTULXMKUIHEDF-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.56
Rot. Bonds6

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

2-bromo-N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 4883845) has the molecular formula C18H25BrN2O2S and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID4883845
Molecular FormulaC18H25BrN2O2S
Molecular Weight413.38 g/mol
Exact Mass412.08
IUPAC Name2-bromo-N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCC(C)CC1
InChIInChI=1S/C18H25BrN2O2S/c1-13-7-10-21(11-8-13)18(23)16(9-12-24-2)20-17(22)14-5-3-4-6-15(14)19/h3-6,13,16H,7-12H2,1-2H3,(H,20,22)
InChIKeyNVTULXMKUIHEDF-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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 4883845) is 2-bromo-N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Br)C(=O)N1CCC(C)CC1.
What is the InChIKey of 2-bromo-N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is NVTULXMKUIHEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2S/c1-13-7-10-21(11-8-13)18(23)16(9-12-24-2)20-17(22)14-5-3-4-6-15(14)19/h3-6,13,16H,7-12H2,1-2H3,(H,20,22).
What are the key properties of 2-bromo-N-[1-(4-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[1-(4-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-(4-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 4883845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).