2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide

C21H24BrFN2OS — CID 55959675

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
SMILESCc1cc(Br)ccc1SCC(=O)NC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H24BrFN2OS/c1-15-12-17(22)4-7-20(15)27-14-21(26)24-19-8-10-25(11-9-19)13-16-2-5-18(23)6-3-16/h2-7,12,19H,8-11,13-14H2,1H3,(H,24,26)
InChIKeyXTSDRDFGYOZZOR-UHFFFAOYSA-N
MW451.41 g/mol
LogP4.77
Rot. Bonds6

About 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide

2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide (PubChem CID 55959675) has the molecular formula C21H24BrFN2OS and a molecular weight of 451.41 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
PubChem CID55959675
Molecular FormulaC21H24BrFN2OS
Molecular Weight451.41 g/mol
Exact Mass450.08
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
SMILESCc1cc(Br)ccc1SCC(=O)NC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H24BrFN2OS/c1-15-12-17(22)4-7-20(15)27-14-21(26)24-19-8-10-25(11-9-19)13-16-2-5-18(23)6-3-16/h2-7,12,19H,8-11,13-14H2,1H3,(H,24,26)
InChIKeyXTSDRDFGYOZZOR-UHFFFAOYSA-N
XLogP4.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide with MolForge

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Related Compounds

2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide
CID 32522403
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
N-(1-benzylpiperidin-4-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 26691346
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride
CID 119456259
2-(4-fluorophenyl)sulfanyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetamide
CID 55745273
2-(2,4-dimethylphenyl)sulfanyl-N-(1-ethylpiperidin-4-yl)acetamide
CID 35528661
2-(4-bromo-2-methylphenyl)sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7976217
N-(1-benzylpiperidin-4-yl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 8682410
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-(cyclopropylcarbamoylamino)phenyl]acetamide
CID 34206787
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(4-methylcyclohexyl)urea
CID 87034548
2-(3,4-dimethoxyphenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 55959801

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide (CID 55959675) is 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide is Cc1cc(Br)ccc1SCC(=O)NC1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide?
The InChIKey is XTSDRDFGYOZZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN2OS/c1-15-12-17(22)4-7-20(15)27-14-21(26)24-19-8-10-25(11-9-19)13-16-2-5-18(23)6-3-16/h2-7,12,19H,8-11,13-14H2,1H3,(H,24,26).
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide?
2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide has a molecular weight of 451.41 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 55959675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).