cis-4-{[2-(4-Methylsulfanyl-phenoxy)-pyridine-3-carbonyl]-amino}-cyclohexanecarboxylic acid benzyl ester

HCID 58746205

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CSc1ccc(Oc2ncccc2C(=O)NC2CCC(C(=O)OCc3ccccc3)CC2)cc1
InChIKey: BINYKZACWZRMLO-UHFFFAOYSA-N
Molecular formula: C27H28N2O4S
Average molar mass: 476.6 g/mol

Names & identifiers

Preferred name: cis-4-{[2-(4-Methylsulfanyl-phenoxy)-pyridine-3-carbonyl]-amino}-cyclohexanecarboxylic acid benzyl ester
IUPAC: benzyl 4-[[2-(4-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]cyclohexane-1-carboxylate

Names & synonyms

SCHEMBL5753745SCHEMBL5778245BINYKZACWZRMLO-OYRHEFFESA-Ncis-4-{[2-(4-methylsulfanyl-phenoxy)-pyridine-3-carbonyl]-amino}-cyclohexanecarboxylic acid benzyl ester

Database identifiers

PubChem CID: 58746205

Properties

Computed structural properties

XLogP: 5.1
Topological polar surface area: 103 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 9
Heavy atoms: 34
Formal charge: 0
Complexity: 641

Related reactions

2 records

New reaction record

HRID 109297As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 2347493As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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