chempirical

Tiagabine hydrochloride

C20H26ClNO2S2CAS 145821-59-6412.00 g/mol

Open in Covalent MOL file
SNOOHSHCl
AlkeneCarboxylic acidTertiary amine

Properties

Molecular formula
C20H26ClNO2S2
Molar mass
412.00 g/mol
Exact mass
411.1093 Da
Melting point
192 °C (decomposes)
logP
5.47Crippen 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
145821-59-6
SMILES
Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl
InChIKey
YUKARLAABCGMCN-PKLMIRHRSA-N
InChI
InChI=1S/C20H25NO2S2.ClH/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);1H/t16-;/m1./s1

Weigh it out

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

Names and synonyms

12 names
  • 3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-buten-1-yl]-, hydrochloride (1:1), (3R)-
  • 3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]-, hydrochloride, (R)-
  • 3-Piperidinecarboxylic acid, 1-[4,4-bis(3-methyl-2-thienyl)-3-butenyl]-, hydrochloride, (3R)-
  • Abbott 70569.1
  • Abbott 70569 hydrochloride
  • ABT 569
  • NO 05-0328
  • NNC 05-0328
  • Tiabex
  • Gabitril
  • (3R)-1-[4,4-Bis(3-methylthien-2-yl)-3-butenyl]piperidine-3-carboxylic acid hydrochloride
  • (3R)-1-[4,4-Bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid hydrochloride

Work with Tiagabine hydrochloride

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.

Tiagabine115103-54-3Free base

Similar compounds

1-Methylpiperidine-3-carboxylic acid hydrochloride19999-64-543 % similar 1-Methylpiperidine-3-carboxylic acid5657-70-538 % similar 3-Methyl-2-thiophenecarboxylic acid23806-24-836 % similar N-Benzyl-3-pyrrolidinecarboxylic acid5731-18-036 % similar Morantel tartrate26155-31-734 % similar 1-Methylpiperidine-2-carboxylic acid hydrochloride25271-35-634 % similar 1-[(Benzyloxy)carbonyl]-3-piperidinecarboxylic acid78190-11-134 % similar (S)-Piperidine-1,3-dicarboxylic acid 1-benzyl ester88466-74-434 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook