4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide

C22H26N2O2S — CID 10177968

IUPAC4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
SMILESCOc1ccccc1Sc1ccc(C(=O)NC2C3CCN(CC3)C2C)cc1
InChIInChI=1S/C22H26N2O2S/c1-15-21(16-11-13-24(15)14-12-16)23-22(25)17-7-9-18(10-8-17)27-20-6-4-3-5-19(20)26-2/h3-10,15-16,21H,11-14H2,1-2H3,(H,23,25)
InChIKeyJMTPYOJTZVZUAU-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.06
Rot. Bonds5

About 4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide

4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide (PubChem CID 10177968) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide.

Molecular Properties

Compound Name4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
PubChem CID10177968
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
SMILESCOc1ccccc1Sc1ccc(C(=O)NC2C3CCN(CC3)C2C)cc1
InChIInChI=1S/C22H26N2O2S/c1-15-21(16-11-13-24(15)14-12-16)23-22(25)17-7-9-18(10-8-17)27-20-6-4-3-5-19(20)26-2/h3-10,15-16,21H,11-14H2,1-2H3,(H,23,25)
InChIKeyJMTPYOJTZVZUAU-UHFFFAOYSA-N
XLogP4.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenyl)sulfanylbenzamide
CID 18383794
4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897021
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-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383251
4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897032
4-[(5-methoxy-1,2-oxazol-3-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383598
4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383418
4-(3-acetamidophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383586
4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897186
4-(4-fluorophenoxy)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383576
4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18399843
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

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
The IUPAC name of 4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide (CID 10177968) is 4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide.
What is the SMILES notation for 4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
The canonical SMILES for 4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide is COc1ccccc1Sc1ccc(C(=O)NC2C3CCN(CC3)C2C)cc1.
What is the InChIKey of 4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
The InChIKey is JMTPYOJTZVZUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-15-21(16-11-13-24(15)14-12-16)23-22(25)17-7-9-18(10-8-17)27-20-6-4-3-5-19(20)26-2/h3-10,15-16,21H,11-14H2,1-2H3,(H,23,25).
What are the key properties of 4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide has a molecular weight of 382.53 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide is sourced from PubChem (CID 10177968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).