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Tiagabine 100mg

CAT: 0628-A13198-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A13198-100Size:100 mg
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CAS Number
115103-54-3

Chemical Information

Tiagabine

Tiagabine is a piperidinemonocarboxylic acid that is (R)-nipecotic acid in which the hydrogen attached to the nitrogen has been replaced by a 1,1-bis(3-methyl-2-thienyl)but-1-en-4-yl group. A GABA reuptake inhibitor, it is used (generally as the hydrochloride salt) for the treatment of epilepsy. It has a role as an anticonvulsant and a GABA reuptake inhibitor. It is a piperidinemonocarboxylic acid, a member of thiophenes, a beta-amino acid and a tertiary amino compound. It is functionally related to a (R)-nipecotic acid. It is a conjugate base of a tiagabine(1+).

CAS Number115103-54-3
PubChem CID60648
IUPAC Name(3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl]piperidine-3-carboxylic acid
Molecular FormulaC20H25NO2S2
Molecular Weight375.6
XLogP2.7
Topological Polar Surface Area97
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count25
Formal Charge0
Complexity474
SMILES
CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C
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
InChIKey
PBJUNZJWGZTSKL-MRXNPFEDSA-N
Chemical Structure
2D Structure
2D structure of Tiagabine
CAS: 115103-54-3
CID: 60648
Formula: C20H25NO2S2
MW: 375.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight375.6
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass375.13267139
Monoisotopic Mass375.13267139
Topological Polar Surface Area97 Ų
Heavy Atom Count25
Formal Charge0
Complexity474
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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