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

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

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