1-[4,4-Bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid
Basic information
- CAS
109857-64-9- Standard SMILES
Cc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C- InChIKey
PBJUNZJWGZTSKL-UHFFFAOYSA-N- Molecular formula
- C20H25NO2S2
- Average molar mass
- 375.6 g/mol
- Monoisotopic mass
- 375.13267139
Names & identifiers
- Preferred name
- 1-[4,4-Bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid
- IUPAC
- 1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
- English name
- Tiagabine
- Molecular formula
- C20H25NO2S2
- Molecular weight
- 375.555
Names & synonyms
109857-64-91-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acidSCHEMBL342814CHEMBL1190260DTXSID60274467(-)-(R)-1-[4,4-Bis(3-methyl-2-thienyl)-3butenyl]nipecotic acid hydrochlorideEBC-54088s4675DS-021234NS00096730EN300-297456
Database identifiers
- CAS
109857-64-9- PubChem CID
- 5466
- DTXSID
DTXSID60274467- ChEMBL
CHEMBL1190260- Nikkaji
- J292.640G
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 97 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 474
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…