2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide

C17H24BrN3O2S — CID 32522403

IUPAC2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(NC(=O)CSc2ccc(Br)cc2C)CC1
InChIInChI=1S/C17H24BrN3O2S/c1-12-9-13(18)3-4-15(12)24-11-17(23)20-14-5-7-21(8-6-14)10-16(22)19-2/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyNXWNVVPZUPLNHK-UHFFFAOYSA-N
MW414.37 g/mol
LogP2.18
Rot. Bonds6

About 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide

2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide (PubChem CID 32522403) has the molecular formula C17H24BrN3O2S and a molecular weight of 414.37 g/mol. Its IUPAC name is 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide
PubChem CID32522403
Molecular FormulaC17H24BrN3O2S
Molecular Weight414.37 g/mol
Exact Mass413.08
IUPAC Name2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(NC(=O)CSc2ccc(Br)cc2C)CC1
InChIInChI=1S/C17H24BrN3O2S/c1-12-9-13(18)3-4-15(12)24-11-17(23)20-14-5-7-21(8-6-14)10-16(22)19-2/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyNXWNVVPZUPLNHK-UHFFFAOYSA-N
XLogP2.18
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide
CID 56568902
2-(4-bromo-2-methylphenyl)sulfanyl-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 39999661
2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 55959675
2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide
CID 78803723
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride
CID 119456259
2-(2,4-dimethylphenyl)sulfanyl-N-(1-ethylpiperidin-4-yl)acetamide
CID 35528661
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-(cyclopropylcarbamoylamino)phenyl]acetamide
CID 34206787
2-(4-bromo-2-methylphenyl)sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7976217
2-[4-[1-(3-bromophenyl)ethylcarbamoylamino]piperidin-1-yl]-N-methylacetamide
CID 55629444
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)acetamide
CID 9264428
3-(5-bromo-2-oxo-1-pyridinyl)-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]propanamide
CID 60559680
2-[4-[(5-bromo-2-chlorophenyl)methylamino]piperidin-1-yl]-N-methylacetamide
CID 103792554

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide (CID 32522403) is 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide is CNC(=O)CN1CCC(NC(=O)CSc2ccc(Br)cc2C)CC1.
What is the InChIKey of 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide?
The InChIKey is NXWNVVPZUPLNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O2S/c1-12-9-13(18)3-4-15(12)24-11-17(23)20-14-5-7-21(8-6-14)10-16(22)19-2/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide?
2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide has a molecular weight of 414.37 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 32522403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).