Back to Search
Molecule
Tiagabine
CAS: 115103-54-3 · C20H25NO2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 115103-54-3
- Molecular Formula
- C20H25NO2S2
- Molecular Mass
- 375.56 g/mol
Identifiers
CAS Registry Number
115103-54-3
SMILES
Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChI Key
PBJUNZJWGZTSKL-MRXNPFEDSA-N
InChI
InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1
Names and Synonyms
- Tiagabine Common Name
- 3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl]-, (3R)- Synonym
- 3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]-, (R)- Synonym
- 3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]-, (3R)- Synonym
- (3R)-1-[4,4-Bis(3-methyl-2-thienyl)-3-buten-1-yl]-3-piperidinecarboxylic acid Synonym
- NO 328 Synonym
- Tiagabine Synonym
- (R)-Tiagabine Synonym
- Gabatril Synonym
- TGB Synonym
- NO 050328 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 375.56 g/mol | CAS Common Chemistry |
| 375.5590000000001 g/mol | RDKit | |
| 375.559 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CN(CCC=C(C=2SC=CC2C)C=3SC=CC3C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PBJUNZJWGZTSKL-MRXNPFEDSA-N | CAS Common Chemistry |
| Name | Tiagabine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
| 40.54 Ų | RDKit | |
| 40.31 Ų | chempirical lib | |
| LogP | 5.044840000000004 | RDKit |
| 5.0448 | RDKit | |
| Molar Refractivity | 106.60780000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.45 | RDKit |
| Exact Mass | 375.13267104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 375.56 g/mol. Edit any field — others recompute live.
