N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
Basic information
- CAS
1008712-13-7- Standard SMILES
CSc1ccccc1NC(=O)CN(C)C(C)C(=O)NCc1ccc2c(c1)OCO2- InChIKey
PNQIHIYOOIQPLE-UHFFFAOYSA-N- Molecular formula
- C21H25N3O4S
- Average molar mass
- 415.5 g/mol
- Monoisotopic mass
- 415.15657746
Names & identifiers
- Preferred name
- N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
- IUPAC
- N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
Names & synonyms
MLS002252479N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamideCHEMBL1722045DTXSID001326497HMS3056E18AKOS0343491631008712-13-7SMR001314824SR-01000063846SR-01000063846-1Z44452395N-[(2H-1,3-Benzodioxol-5-yl)methyl]-N~2~-methyl-N~2~-{2-[2-(methylsulfanyl)anilino]-2-oxoethyl}alaninamide
Database identifiers
- CAS
1008712-13-7- PubChem CID
- 4882998
- DTXSID
DTXSID001326497- ChEMBL
CHEMBL1722045
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 564
Experimental & physicochemical properties
Solubility16 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…