Tiagabine

C20H25NO2S2CAS 115103-54-3375.55 g/mol

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SNOOHS
AlkeneCarboxylic acidTertiary amine

Properties

Molecular formula
C20H25NO2S2
Molar mass
375.55 g/mol
Exact mass
375.1327 Da
logP
5.04Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
6
Stereocentres
Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
115103-54-3
SMILES
Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C
InChIKey
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

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Names and synonyms

9 names
  • 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
  • (R)-Tiagabine
  • Gabatril
  • TGB
  • NO 050328

Work with Tiagabine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Tiagabine hydrochloride145821-59-6Salt

Similar compounds

1-Methylpiperidine-3-carboxylic acid5657-70-540 % similar 3-Methyl-2-thiophenecarboxylic acid23806-24-838 % similar N-Benzyl-3-pyrrolidinecarboxylic acid5731-18-038 % similar 1-Methylpiperidine-3-carboxylic acid hydrochloride19999-64-538 % similar Morantel tartrate26155-31-736 % similar 1-[(Benzyloxy)carbonyl]-3-piperidinecarboxylic acid78190-11-135 % similar (S)-Piperidine-1,3-dicarboxylic acid 1-benzyl ester88466-74-435 % similar 1-(1,1-Dimethylethyl) (3R)-1,3-piperidinedicarboxylate163438-09-334 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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