2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride

C17H26BrClN2OS — CID 119556120

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
SMILESCc1cc(SCC(=O)NCCC2CCCNC2)c(C)cc1Br.Cl
InChIInChI=1S/C17H25BrN2OS.ClH/c1-12-9-16(13(2)8-15(12)18)22-11-17(21)20-7-5-14-4-3-6-19-10-14;/h8-9,14,19H,3-7,10-11H2,1-2H3,(H,20,21);1H
InChIKeyPIHCGMNGOXGJGO-UHFFFAOYSA-N
MW421.83 g/mol
LogP4.09
Rot. Bonds6

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride (PubChem CID 119556120) has the molecular formula C17H26BrClN2OS and a molecular weight of 421.83 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
PubChem CID119556120
Molecular FormulaC17H26BrClN2OS
Molecular Weight421.83 g/mol
Exact Mass420.06
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
SMILESCc1cc(SCC(=O)NCCC2CCCNC2)c(C)cc1Br.Cl
InChIInChI=1S/C17H25BrN2OS.ClH/c1-12-9-16(13(2)8-15(12)18)22-11-17(21)20-7-5-14-4-3-6-19-10-14;/h8-9,14,19H,3-7,10-11H2,1-2H3,(H,20,21);1H
InChIKeyPIHCGMNGOXGJGO-UHFFFAOYSA-N
XLogP4.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
CID 119556141
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 119511014
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide
CID 119450666
2-(3,4-difluorophenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
CID 119558141
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-(2-piperidin-3-ylethylamino)ethyl]sulfanylpropanamide
CID 119559318
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-N-(2-piperidin-3-ylethyl)benzamide
CID 119556818
2-(2,5-dimethylphenyl)-N-(2-piperidin-3-ylethyl)acetamide
CID 62538178
2-(4-methylphenyl)-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
CID 119260712
2-(4-bromophenyl)-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
CID 119557338
5-bromo-2-methyl-N-(2-piperidin-3-ylethyl)benzamide
CID 65311677
2,5-dibromo-4-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 81319102
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 34749040

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride (CID 119556120) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride is Cc1cc(SCC(=O)NCCC2CCCNC2)c(C)cc1Br.Cl.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride?
The InChIKey is PIHCGMNGOXGJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2OS.ClH/c1-12-9-16(13(2)8-15(12)18)22-11-17(21)20-7-5-14-4-3-6-19-10-14;/h8-9,14,19H,3-7,10-11H2,1-2H3,(H,20,21);1H.
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride has a molecular weight of 421.83 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride is sourced from PubChem (CID 119556120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).