4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide

C21H24N2O2S2 — CID 18399843

IUPAC4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
SMILESCC(=O)c1ccc(Sc2ccc(C(=O)NC3C4CCN(CC4)C3C)cc2)s1
InChIInChI=1S/C21H24N2O2S2/c1-13-20(15-9-11-23(13)12-10-15)22-21(25)16-3-5-17(6-4-16)26-19-8-7-18(27-19)14(2)24/h3-8,13,15,20H,9-12H2,1-2H3,(H,22,25)
InChIKeyJHDMZJHDKARNGV-UHFFFAOYSA-N
MW400.57 g/mol
LogP4.31
Rot. Bonds5

About 4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide

4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide (PubChem CID 18399843) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide.

Molecular Properties

Compound Name4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
PubChem CID18399843
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC Name4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
SMILESCC(=O)c1ccc(Sc2ccc(C(=O)NC3C4CCN(CC4)C3C)cc2)s1
InChIInChI=1S/C21H24N2O2S2/c1-13-20(15-9-11-23(13)12-10-15)22-21(25)16-3-5-17(6-4-16)26-19-8-7-18(27-19)14(2)24/h3-8,13,15,20H,9-12H2,1-2H3,(H,22,25)
InChIKeyJHDMZJHDKARNGV-UHFFFAOYSA-N
XLogP4.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide with MolForge

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Related Compounds

4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897021
5-(3-acetylphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18181730
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-5-thiophen-3-ylsulfanylthiophene-2-carboxamide
CID 18181393
4-[(2-cyano-1,3-thiazol-5-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383248
4-(3-acetamidophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383586
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-(5-methylfuran-2-yl)sulfanylbenzamide
CID 22897082
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)-5-(1,3-thiazol-2-ylsulfanyl)thiophene-2-carboxamide
CID 18180759
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
5-[(5-chloro-1,3-thiazol-2-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18181259
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-5-(1,3-oxazol-5-ylsulfanyl)thiophene-2-carboxamide
CID 18180912

Frequently Asked Questions

What is the IUPAC name of 4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
The IUPAC name of 4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide (CID 18399843) is 4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide.
What is the SMILES notation for 4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
The canonical SMILES for 4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide is CC(=O)c1ccc(Sc2ccc(C(=O)NC3C4CCN(CC4)C3C)cc2)s1.
What is the InChIKey of 4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
The InChIKey is JHDMZJHDKARNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-13-20(15-9-11-23(13)12-10-15)22-21(25)16-3-5-17(6-4-16)26-19-8-7-18(27-19)14(2)24/h3-8,13,15,20H,9-12H2,1-2H3,(H,22,25).
What are the key properties of 4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide?
4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide has a molecular weight of 400.57 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide is sourced from PubChem (CID 18399843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).