2-Phenylethyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate
Basic information
- CAS
1042413-92-2- Standard SMILES
CCCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCc2ccccc2)cc1Br- InChIKey
DGVAJHDSIADTLC-UHFFFAOYSA-N- Molecular formula
- C28H34BrN3O5S
- Average molar mass
- 604.6 g/mol
- Monoisotopic mass
- 603.14025
Names & identifiers
- Preferred name
- 2-Phenylethyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate
- IUPAC
- 2-phenylethyl 2-[1-[(3-bromo-4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
Names & synonyms
DTXSID401120417AKOS0034838132-Phenylethyl 1-[[[3-bromo-4-(hexyloxy)benzoyl]amino]thioxomethyl]-3-oxo-2-piperazineacetate1042413-92-22-Phenylethyl (1-{[3-bromo-4-(hexyloxy)benzoyl]carbamothioyl}-3-oxopiperazin-2-yl)acetate
Database identifiers
- CAS
1042413-92-2- PubChem CID
- 4959865
- DTXSID
DTXSID401120417
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 13
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 794
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…