5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide

C20H22N2O2S2 — CID 18180951

IUPAC5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
SMILESCC(=O)c1ccc(Sc2ccc(C(=O)NC3CN4CCC3CC4)s2)cc1
InChIInChI=1S/C20H22N2O2S2/c1-13(23)14-2-4-16(5-3-14)25-19-7-6-18(26-19)20(24)21-17-12-22-10-8-15(17)9-11-22/h2-7,15,17H,8-12H2,1H3,(H,21,24)
InChIKeyAUKCDVZGFMFRGD-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.93
Rot. Bonds5

About 5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide

5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide (PubChem CID 18180951) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
PubChem CID18180951
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
SMILESCC(=O)c1ccc(Sc2ccc(C(=O)NC3CN4CCC3CC4)s2)cc1
InChIInChI=1S/C20H22N2O2S2/c1-13(23)14-2-4-16(5-3-14)25-19-7-6-18(26-19)20(24)21-17-12-22-10-8-15(17)9-11-22/h2-7,15,17H,8-12H2,1H3,(H,21,24)
InChIKeyAUKCDVZGFMFRGD-UHFFFAOYSA-N
XLogP3.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(furan-3-ylsulfanyl)thiophene-2-carboxamide
CID 18181430
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide
CID 18399885
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(1,3-thiazol-5-ylsulfanyl)thiophene-2-carboxamide
CID 18180518
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-sulfamoylphenyl)sulfanylthiophene-2-carboxamide
CID 18181464
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(1,3,4-thiadiazol-2-ylsulfanyl)thiophene-2-carboxamide
CID 18181872
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[(5-methoxy-1,3,4-oxadiazol-2-yl)sulfanyl]thiophene-2-carboxamide
CID 18181796
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(methanesulfonamido)phenyl]sulfanylthiophene-2-carboxamide
CID 18182099
5-(3-acetylphenyl)-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18180969
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide
CID 18383467
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide
CID 22045877
4-(5-acetylfuran-2-yl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383861
4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 18337451

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?
The IUPAC name of 5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide (CID 18180951) is 5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide is CC(=O)c1ccc(Sc2ccc(C(=O)NC3CN4CCC3CC4)s2)cc1.
What is the InChIKey of 5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?
The InChIKey is AUKCDVZGFMFRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-13(23)14-2-4-16(5-3-14)25-19-7-6-18(26-19)20(24)21-17-12-22-10-8-15(17)9-11-22/h2-7,15,17H,8-12H2,1H3,(H,21,24).
What are the key properties of 5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide?
5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide has a molecular weight of 386.54 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylphenyl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 18180951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).