2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride

C16H24BrClN2OS — CID 119556141

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
SMILESCc1cc(Br)ccc1SCC(=O)NCCC1CCCNC1.Cl
InChIInChI=1S/C16H23BrN2OS.ClH/c1-12-9-14(17)4-5-15(12)21-11-16(20)19-8-6-13-3-2-7-18-10-13;/h4-5,9,13,18H,2-3,6-8,10-11H2,1H3,(H,19,20);1H
InChIKeyXDTNEDKLHORWRI-UHFFFAOYSA-N
MW407.81 g/mol
LogP3.78
Rot. Bonds6

About 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride

2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride (PubChem CID 119556141) has the molecular formula C16H24BrClN2OS and a molecular weight of 407.81 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
PubChem CID119556141
Molecular FormulaC16H24BrClN2OS
Molecular Weight407.81 g/mol
Exact Mass406.05
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
SMILESCc1cc(Br)ccc1SCC(=O)NCCC1CCCNC1.Cl
InChIInChI=1S/C16H23BrN2OS.ClH/c1-12-9-14(17)4-5-15(12)21-11-16(20)19-8-6-13-3-2-7-18-10-13;/h4-5,9,13,18H,2-3,6-8,10-11H2,1H3,(H,19,20);1H
InChIKeyXDTNEDKLHORWRI-UHFFFAOYSA-N
XLogP3.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
CID 119556120
5-bromo-2-methyl-N-(2-piperidin-3-ylethyl)benzamide
CID 65311677
2-(4-bromophenyl)-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
CID 119557338
2-(3,4-difluorophenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
CID 119558141
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-N-(2-piperidin-3-ylethyl)benzamide
CID 119556818
5-bromo-2-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 63629233
2-(2,5-dimethylphenyl)-N-(2-piperidin-3-ylethyl)acetamide
CID 62538178
2-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
CID 119260712
4-bromo-N-(2-piperidin-3-ylethyl)-2-propan-2-yloxybenzamide;hydrochloride
CID 119555844
2-(3-bromophenoxy)-N-(2-piperidin-3-ylethyl)acetamide
CID 119557900
N-(2-piperidin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 119555497
5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62031936

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride (CID 119556141) is 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride is Cc1cc(Br)ccc1SCC(=O)NCCC1CCCNC1.Cl.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride?
The InChIKey is XDTNEDKLHORWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2OS.ClH/c1-12-9-14(17)4-5-15(12)21-11-16(20)19-8-6-13-3-2-7-18-10-13;/h4-5,9,13,18H,2-3,6-8,10-11H2,1H3,(H,19,20);1H.
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride?
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride has a molecular weight of 407.81 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride is sourced from PubChem (CID 119556141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).