N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride

C16H22BrClN2OS — CID 119456259

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride
SMILESCc1cc(Br)ccc1SCC(=O)NC1CC2CCC(C1)N2.Cl
InChIInChI=1S/C16H21BrN2OS.ClH/c1-10-6-11(17)2-5-15(10)21-9-16(20)19-14-7-12-3-4-13(8-14)18-12;/h2,5-6,12-14,18H,3-4,7-9H2,1H3,(H,19,20);1H
InChIKeyQGKOWYFBTLYIHL-UHFFFAOYSA-N
MW405.79 g/mol
LogP3.67
Rot. Bonds4

About N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride (PubChem CID 119456259) has the molecular formula C16H22BrClN2OS and a molecular weight of 405.79 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride
PubChem CID119456259
Molecular FormulaC16H22BrClN2OS
Molecular Weight405.79 g/mol
Exact Mass404.03
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride
SMILESCc1cc(Br)ccc1SCC(=O)NC1CC2CCC(C1)N2.Cl
InChIInChI=1S/C16H21BrN2OS.ClH/c1-10-6-11(17)2-5-15(10)21-9-16(20)19-14-7-12-3-4-13(8-14)18-12;/h2,5-6,12-14,18H,3-4,7-9H2,1H3,(H,19,20);1H
InChIKeyQGKOWYFBTLYIHL-UHFFFAOYSA-N
XLogP3.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.79
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride with MolForge

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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-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide
CID 32522403
2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 55959675
2-(4-bromo-2-methylphenyl)sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7976217
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-(cyclopropylcarbamoylamino)phenyl]acetamide
CID 34206787
2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119636073
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 119459341
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-tert-butylphenyl)sulfanylacetamide
CID 119457026
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 114618268
5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62031936
2-(4-bromo-2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2119755

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride (CID 119456259) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride is Cc1cc(Br)ccc1SCC(=O)NC1CC2CCC(C1)N2.Cl.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride?
The InChIKey is QGKOWYFBTLYIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2OS.ClH/c1-10-6-11(17)2-5-15(10)21-9-16(20)19-14-7-12-3-4-13(8-14)18-12;/h2,5-6,12-14,18H,3-4,7-9H2,1H3,(H,19,20);1H.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride?
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride has a molecular weight of 405.79 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride is sourced from PubChem (CID 119456259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).