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NCT-502

CAT: 0013-GTR19175168-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19175168-01Size:2 mg
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Description
NCT-502
CAS Number
1542213-00-2
Product Name Alternative
Inhibitor, N- (4,6-dimethylpyridin-2-yl) -4-[5- (trifluoromethyl) pyridin-2-yl]piperazine-1-carbothioamide, NCT502, NCT-502, NCT 502, inhibit, PHGDH
Field of Research
Metabolism Research
Purity
99.25% (May vary between batches)
Solubility
DMSO:55 mg/mL (139.08 mM) ; H2O:< 0.1 mg/mL (insoluble) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (5.06 mM)
Smiles
Cc1cc (C) nc (NC (=S) N2CCN (CC2) c2ccc (cn2) C (F) (F) F) c1
Molecular Formula
C18H20F3N5S
Molecular Weight
395.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Nct-502

N-(4,6-dimethyl-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1-piperazinecarbothioamide is a member of piperazines and a member of pyridines.

CAS Number1542213-00-2
PubChem CID49853368
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
Molecular FormulaC18H20F3N5S
Molecular Weight395.4
XLogP3.5
Topological Polar Surface Area76.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity510
SMILES
CC1=CC(=NC(=C1)NC(=S)N2CCN(CC2)C3=NC=C(C=C3)C(F)(F)F)C
InChI
InChI=1S/C18H20F3N5S/c1-12-9-13(2)23-15(10-12)24-17(27)26-7-5-25(6-8-26)16-4-3-14(11-22-16)18(19,20)21/h3-4,9-11H,5-8H2,1-2H3,(H,23,24,27)
InChIKey
HHKPPMSUPATMKP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nct-502
CAS: 1542213-00-2
CID: 49853368
Formula: C18H20F3N5S
MW: 395.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.4
XLogP33.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass395.13915132
Monoisotopic Mass395.13915132
Topological Polar Surface Area76.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity510
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A18751-2NCT-502 2mg
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