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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
Names and Synonyms:
Tiagabine
3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl]-, (3R)-
3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]-, (R)-
3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]-, (3R)-
(3R)-1-[4,4-Bis(3-methyl-2-thienyl)-3-buten-1-yl]-3-piperidinecarboxylic acid
NO 328
Tiagabine
(R)-Tiagabine
Gabatril
TGB
NO 050328
Identifiers:
SMILES:
Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 375.56 g/mol | CAS Common Chemistry |
| 375.5590000000001 g/mol | RDKit | |
| 375.13267104 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 |
| LogP | 5.044840000000004 | RDKit |
| Molar Refractivity | 106.60780000000004 | RDKit |
