4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide

C23H26N2O2S — CID 22897021

IUPAC4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESCC(=O)c1ccc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3C)cc2)cc1
InChIInChI=1S/C23H26N2O2S/c1-15-22(18-11-13-25(15)14-12-18)24-23(27)19-5-9-21(10-6-19)28-20-7-3-17(4-8-20)16(2)26/h3-10,15,18,22H,11-14H2,1-2H3,(H,24,27)/t15-,22-/m0/s1
InChIKeyMAEMCIYXXHNNJG-NYHFZMIOSA-N
MW394.54 g/mol
LogP4.25
Rot. Bonds5

About 4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide

4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide (PubChem CID 22897021) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
PubChem CID22897021
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESCC(=O)c1ccc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3C)cc2)cc1
InChIInChI=1S/C23H26N2O2S/c1-15-22(18-11-13-25(15)14-12-18)24-23(27)19-5-9-21(10-6-19)28-20-7-3-17(4-8-20)16(2)26/h3-10,15,18,22H,11-14H2,1-2H3,(H,24,27)/t15-,22-/m0/s1
InChIKeyMAEMCIYXXHNNJG-NYHFZMIOSA-N
XLogP4.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-acetamidophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383586
4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18399843
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-(5-methylfuran-2-yl)sulfanylbenzamide
CID 22897082
4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897186
4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 10177968
4-[(5-methoxy-1H-pyrrol-2-yl)sulfanyl]-N-[(3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 10133823
4-[(5-acetamido-1,2-oxazol-3-yl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897053
4-[(5-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383251
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenyl)sulfanylbenzamide
CID 18383794
4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383248
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]benzamide
CID 18383889
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-[[5-(trifluoromethyl)-1,3-oxazol-2-yl]sulfanyl]benzamide
CID 18383644

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The IUPAC name of 4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide (CID 22897021) is 4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide.
What is the SMILES notation for 4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The canonical SMILES for 4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide is CC(=O)c1ccc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3C)cc2)cc1.
What is the InChIKey of 4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The InChIKey is MAEMCIYXXHNNJG-NYHFZMIOSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-15-22(18-11-13-25(15)14-12-18)24-23(27)19-5-9-21(10-6-19)28-20-7-3-17(4-8-20)16(2)26/h3-10,15,18,22H,11-14H2,1-2H3,(H,24,27)/t15-,22-/m0/s1.
What are the key properties of 4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide has a molecular weight of 394.54 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide is sourced from PubChem (CID 22897021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).