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AR453588

CAT: 0926-QSB60900-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-QSB60900-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1065609-00-8
Smiles
CC1=C (C=CC=N1) OC2=C (N=CC (=C2) SC3=CC=CC=N3) NC4=NC (=NS4) C5CCN (CC5) C (=O) C
Molecular Formula
C25H25N7O2S2
Molecular Weight
519.6 g/mol
Controlled
No

Chemical Information

1-(4-(5-(3-(2-Methylpyridin-3-yloxy)-5-(pyridin-2-ylthio)pyridin-2-ylamino)-1,2,4-thiadiazol-3-yl)piperidin-1-yl)ethanone
CAS Number1065609-00-8
PubChem CID59291641
IUPAC Name1-[4-[5-[[3-[(2-methyl-3-pyridinyl)oxy]-5-pyridin-2-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
Molecular FormulaC25H25N7O2S2
Molecular Weight519.6
XLogP4.2
Topological Polar Surface Area160
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity714
SMILES
CC1=C(C=CC=N1)OC2=C(N=CC(=C2)SC3=CC=CC=N3)NC4=NC(=NS4)C5CCN(CC5)C(=O)C
InChI
InChI=1S/C25H25N7O2S2/c1-16-20(6-5-11-26-16)34-21-14-19(35-22-7-3-4-10-27-22)15-28-24(21)30-25-29-23(31-36-25)18-8-12-32(13-9-18)17(2)33/h3-7,10-11,14-15,18H,8-9,12-13H2,1-2H3,(H,28,29,30,31)
InChIKey
WITGITFYEMHCEZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(4-(5-(3-(2-Methylpyridin-3-yloxy)-5-(pyridin-2-ylthio)pyridin-2-ylamino)-1,2,4-thiadiazol-3-yl)piperidin-1-yl)ethanone
CAS: 1065609-00-8
CID: 59291641
Formula: C25H25N7O2S2
MW: 519.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight519.6
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass519.15111541
Monoisotopic Mass519.15111541
Topological Polar Surface Area160 Ų
Heavy Atom Count36
Formal Charge0
Complexity714
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

Alternative Products

CatalogName
BA7741-10AR453588
HY-133127AAR453588 (hydrochloride)
GTR19206658-01AR453588 hydrochloride

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