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TF-S14

CAT: 0931-T88018-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T88018-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2425563-60-4
Target
ROR
Related Pathways
Metabolism
Bioactivity
TF-S14 is an inverse agonist of RORγt. It functions by binding to RORγt and inhibiting its activity, leading to a reduction in Th17 cell-associated cytokine production, including IL-17A, IL-21, and IL-22. TF-S14 is applicable in research related to autoimmune diseases and allogeneic transplant rejection.
Smiles
C(=O)(C=1C2=C(SC1NC(=O)C=3C=CC=NC3)CCCC2)N4[C@H](C)C[C@H](C)CC4
Molecular Formula
C22H27N3O2S
Molecular Weight
397.53
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

rac-N-{3-[(2R,4R)-2,4-dimethylpiperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}pyridine-3-carboxamide
CAS Number2425563-60-4
PubChem CID151432225
IUPAC NameN-[3-[(2R,4R)-2,4-dimethylpiperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
Molecular FormulaC22H27N3O2S
Molecular Weight397.5
XLogP4.7
Topological Polar Surface Area90.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity586
SMILES
C[C@@H]1CCN([C@@H](C1)C)C(=O)C2=C(SC3=C2CCCC3)NC(=O)C4=CN=CC=C4
InChI
InChI=1S/C22H27N3O2S/c1-14-9-11-25(15(2)12-14)22(27)19-17-7-3-4-8-18(17)28-21(19)24-20(26)16-6-5-10-23-13-16/h5-6,10,13-15H,3-4,7-9,11-12H2,1-2H3,(H,24,26)/t14-,15-/m1/s1
InChIKey
PCTBZMHJFHFNAH-HUUCEWRRSA-N
Chemical Structure
2D Structure
2D structure of rac-N-{3-[(2R,4R)-2,4-dimethylpiperidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}pyridine-3-carboxamide
CAS: 2425563-60-4
CID: 151432225
Formula: C22H27N3O2S
MW: 397.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.5
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass397.18239829
Monoisotopic Mass397.18239829
Topological Polar Surface Area90.5 Ų
Heavy Atom Count28
Formal Charge0
Complexity586
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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