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PNU-288034 , CAS No.383199-88-0
Basic Description
Synonyms
SCHEMBL5204298 | AG-F-35120 | UNII-CM8M197AP8 | ACETAMIDE, N-[[(5S)-3-[4-(1,1-DIOXIDO-4-THIOMORPHOLINYL)-3,5-DIFLUOROPHENYL]-2-OXO-5-OXAZOLIDINYL]METHYL]- | compound 2 [PMID: 16644216] | DTXSID60433012 | GTPL10977 | N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-
Specifications & Purity
Moligand™
Grade
Moligand™
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Thiazinanes
Subclass
Thiomorpholines
Intermediate Tree Nodes
Not available
Direct Parent
Phenylthiomorpholines
Alternative Parents
Dialkylarylamines Aniline and substituted anilines Fluorobenzenes Oxazolidinones Aryl fluorides Sulfones Carbamate esters Acetamides Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
4-phenylthiomorpholine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Oxazolidinone - Benzenoid - Sulfone - Acetamide - Oxazolidine - Carbamic acid ester - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Oxacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Amine - Organic oxide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylthiomorpholines. These are compounds containing a thiomorpholine ring conjugated to a phenyl group. Thiomorpholine a six-membered aliphatic ring containing one nitrogen atom and one sulfur atom at positions 1 and 4 respectively, and four carbon atoms.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
N-[[(5S)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
INCHI
InChI=1S/C16H19F2N3O5S/c1-10(22)19-8-12-9-21(16(23)26-12)11-6-13(17)15(14(18)7-11)20-2-4-27(24,25)5-3-20/h6-7,12H,2-5,8-9H2,1H3,(H,19,22)/t12-/m0/s1
InChIKey
HSGZLFWXBIVLBD-LBPRGKRZSA-N
Smiles
CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C(=C2)F)N3CCS(=O)(=O)CC3)F
Isomeric SMILES
CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C(=C2)F)N3CCS(=O)(=O)CC3)F
Alternate CAS
383199-88-0
PubChem CID
9931003
MeSH Entry Terms
N-((3-(4-(1,1-dioxidothiomorpholin-4-yl)-3,5-difluorophenyl)-2-oxo-1,3-oxazolidin-5-yl)methyl)acetamide;PNU 288034;PNU-288034;PNU288034
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
403.400 g/mol
XLogP3
0.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
4
Exact Mass
403.101 Da
Monoisotopic Mass
403.101 Da
Topological Polar Surface Area
104.000 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
660.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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