4-{3-Methoxy-4-[5-(5-methyl-3-phenyl-isoxazol-4-yl)-[1,3,4]oxadiazol-2-yl]-phenyl}-thiomorpholine

HCID 16722646

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COc1cc(N2CCSCC2)ccc1-c1nnc(-c2c(-c3ccccc3)noc2C)o1
InChIKey: ZCOUDDLVCOUKNR-UHFFFAOYSA-N
Molecular formula: C23H22N4O3S
Average molar mass: 434.5 g/mol

Names & identifiers

Preferred name: 4-{3-Methoxy-4-[5-(5-methyl-3-phenyl-isoxazol-4-yl)-[1,3,4]oxadiazol-2-yl]-phenyl}-thiomorpholine
IUPAC: 2-(2-methoxy-4-thiomorpholin-4-ylphenyl)-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole

Names & synonyms

SCHEMBL1930476ZCOUDDLVCOUKNR-UHFFFAOYSA-N4-{3-Methoxy-4-[5-(5-methyl-3-phenyl-isoxazol-4-yl)-[1,3,4]oxadiazol-2-yl]-phenyl}-thiomorpholine

Database identifiers

PubChem CID: 16722646

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 103 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 31
Formal charge: 0
Complexity: 575

Related reactions

8 records

New reaction record

HRID 941388As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1983106As productuspto-grants-2009_06

HRID 1983108As reactantuspto-grants-2009_06

HRID 1983134As reactantuspto-grants-2009_06

HRID 2131037As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

HRID 2421116As productuspto-grants-2011_06

HRID 2421118As reactantuspto-grants-2011_06

HRID 2421144As reactantuspto-grants-2011_06

Compound notes

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