chempirical

Tiagabine

C20H25NO2S2CAS 115103-54-3375.55 g/mol

Open in Covalent MOL file
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. Search the SDS library

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

Weigh it out

Type any one amount. The others follow from the molar mass.

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

PubChem CAS Common Chemistry NIST WebBook