2-(2-{5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl}ethyl)-1H-isoindole-1,3(2H)-dione
Basic information
- CAS
201545-86-0- Standard SMILES
O=C1c2ccccc2C(=O)N1CCc1noc(-c2ccc(CN3CCCCCC3)s2)n1- InChIKey
QUKKMGJVXHURCY-UHFFFAOYSA-N- Molecular formula
- C23H24N4O3S
- Average molar mass
- 436.5 g/mol
- Monoisotopic mass
- 436.15691181
Names & identifiers
- Preferred name
- 2-(2-{5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl}ethyl)-1H-isoindole-1,3(2H)-dione
- IUPAC
- 2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione
Names & synonyms
2-(2-{5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol-3-yl}ethyl)-1H-isoindole-1,3(2H)-dioneSCHEMBL8170896CHEMBL3301767DTXSID6048173NS000156142-[2-(5-{5-[(Azepan-1-yl)methyl]thiophen-2-yl}-1,2,4-oxadiazol-3-yl)ethyl]-1H-isoindole-1,3(2H)-dione201545-86-0
Database identifiers
- CAS
201545-86-0- PubChem CID
- 9824345
- DTXSID
DTXSID6048173- ChEMBL
CHEMBL3301767- Nikkaji
- J1.648.481D
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 633
Experimental & physicochemical properties
Collision Cross Section213.7 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1048172]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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