2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide

C22H25N3O2S — CID 41168895

IUPAC2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide
SMILESO=C(C[C@@H]1N[C@H]2CCCC[C@H]2NC1=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C22H25N3O2S/c26-21(14-19-22(27)25-17-11-5-4-10-16(17)23-19)24-18-12-6-7-13-20(18)28-15-8-2-1-3-9-15/h1-3,6-9,12-13,16-17,19,23H,4-5,10-11,14H2,(H,24,26)(H,25,27)/t16-,17+,19-/m0/s1
InChIKeyRZMQOSLRWYACBH-SCTDSRPQSA-N
MW395.53 g/mol
LogP3.57
Rot. Bonds5

About 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide

2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide (PubChem CID 41168895) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide
PubChem CID41168895
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide
SMILESO=C(C[C@@H]1N[C@H]2CCCC[C@H]2NC1=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C22H25N3O2S/c26-21(14-19-22(27)25-17-11-5-4-10-16(17)23-19)24-18-12-6-7-13-20(18)28-15-8-2-1-3-9-15/h1-3,6-9,12-13,16-17,19,23H,4-5,10-11,14H2,(H,24,26)(H,25,27)/t16-,17+,19-/m0/s1
InChIKeyRZMQOSLRWYACBH-SCTDSRPQSA-N
XLogP3.57
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide with MolForge

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Related Compounds

2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methylphenyl)acetamide
CID 11883464
2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methylphenyl)acetamide
CID 1214364
2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide
CID 11883430
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide
CID 1214361
2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 124723682
2-(3-oxopiperazin-2-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 6462246
2-[(2R,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2,3-dichlorophenyl)acetamide
CID 40975642
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 6586982
2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 124757862
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 41385171
2-[(2R,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(4-fluorophenyl)acetamide
CID 6546718
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-methylacetamide
CID 97183703

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide?
The IUPAC name of 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide (CID 41168895) is 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide is O=C(C[C@@H]1N[C@H]2CCCC[C@H]2NC1=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide?
The InChIKey is RZMQOSLRWYACBH-SCTDSRPQSA-N. The full InChI is InChI=1S/C22H25N3O2S/c26-21(14-19-22(27)25-17-11-5-4-10-16(17)23-19)24-18-12-6-7-13-20(18)28-15-8-2-1-3-9-15/h1-3,6-9,12-13,16-17,19,23H,4-5,10-11,14H2,(H,24,26)(H,25,27)/t16-,17+,19-/m0/s1.
What are the key properties of 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide?
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide has a molecular weight of 395.53 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-phenylsulfanylphenyl)acetamide is sourced from PubChem (CID 41168895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).