4-[(5-acetamido-1,2-oxazol-3-yl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide

C20H24N4O3S — CID 22897053

IUPAC4-[(5-acetamido-1,2-oxazol-3-yl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESCC(=O)Nc1cc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3C)cc2)no1
InChIInChI=1S/C20H24N4O3S/c1-12-19(14-7-9-24(12)10-8-14)22-20(26)15-3-5-16(6-4-15)28-18-11-17(27-23-18)21-13(2)25/h3-6,11-12,14,19H,7-10H2,1-2H3,(H,21,25)(H,22,26)/t12-,19-/m0/s1
InChIKeyMUIYLTWVZVIOPV-BUXKBTBVSA-N
MW400.50 g/mol
LogP3.00
Rot. Bonds5

About 4-[(5-acetamido-1,2-oxazol-3-yl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide

4-[(5-acetamido-1,2-oxazol-3-yl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide (PubChem CID 22897053) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-[(5-acetamido-1,2-oxazol-3-yl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide.

Molecular Properties

Compound Name4-[(5-acetamido-1,2-oxazol-3-yl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
PubChem CID22897053
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name4-[(5-acetamido-1,2-oxazol-3-yl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
SMILESCC(=O)Nc1cc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3C)cc2)no1
InChIInChI=1S/C20H24N4O3S/c1-12-19(14-7-9-24(12)10-8-14)22-20(26)15-3-5-16(6-4-15)28-18-11-17(27-23-18)21-13(2)25/h3-6,11-12,14,19H,7-10H2,1-2H3,(H,21,25)(H,22,26)/t12-,19-/m0/s1
InChIKeyMUIYLTWVZVIOPV-BUXKBTBVSA-N
XLogP3.00
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(5-acetamido-1,2-oxazol-3-yl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide with MolForge

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Related Compounds

4-[(5-methoxy-1,2-oxazol-3-yl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383598
4-[(5-acetamido-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897186
4-(4-acetylphenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897021
4-(3-acetamidophenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383586
4-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383241
4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 22897032
4-[(4-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383418
4-[(5-methoxy-2-pyridinyl)sulfanyl]-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383251
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-(2-sulfamoylphenyl)sulfanylbenzamide
CID 18383794
4-(5-acetylthiophen-2-yl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18399843
4-(2-methoxyphenyl)sulfanyl-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 10177968

Frequently Asked Questions

What is the IUPAC name of 4-[(5-acetamido-1,2-oxazol-3-yl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The IUPAC name of 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) is 4-[(5-acetamido-1,2-oxazol-3-yl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide.
What is the SMILES notation for 4-[(5-acetamido-1,2-oxazol-3-yl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The canonical SMILES for 4-[(5-acetamido-1,2-oxazol-3-yl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide is CC(=O)Nc1cc(Sc2ccc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3C)cc2)no1.
What is the InChIKey of 4-[(5-acetamido-1,2-oxazol-3-yl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
The InChIKey is MUIYLTWVZVIOPV-BUXKBTBVSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-12-19(14-7-9-24(12)10-8-14)22-20(26)15-3-5-16(6-4-15)28-18-11-17(27-23-18)21-13(2)25/h3-6,11-12,14,19H,7-10H2,1-2H3,(H,21,25)(H,22,26)/t12-,19-/m0/s1.
What are the key properties of 4-[(5-acetamido-1,2-oxazol-3-yl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide?
4-[(5-acetamido-1,2-oxazol-3-yl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide has a molecular weight of 400.50 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-acetamido-1,2-oxazol-3-yl)sulfanyl]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide is sourced from PubChem (CID 22897053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).