Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1- InChIKey
UHBIUCJTDPEIOX-UHFFFAOYSA-N- Molecular formula
- C28H32N6O4S
- Average molar mass
- 548.7 g/mol
Names & identifiers
- Preferred name
- 4-{3-[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino]-phenyl}-piperazine-1-carboxylic acid tert-butyl ester
- IUPAC
- tert-butyl 4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazine-1-carboxylate
Names & synonyms
SCHEMBL2635183CHEMBL3642400BDBM99678UHBIUCJTDPEIOX-UHFFFAOYSA-NUS8501936, 1794-{3-[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino]-phenyl}-piperazine-1-carboxylic acid tert-butyl ester
Database identifiers
- PubChem CID
- 59612415
- ChEMBL
CHEMBL3642400
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 937
Related reactions
6 records
Compound notes
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