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ALPK1-IN-2

CAT: 0607-BA8636-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8636-1Size:1 mg
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CAS Number
2765633-68-7
Form
A solid
Molecular Formula
C20H18F2N4O2S
Molecular Weight
416.44
Shipping Conditions
Blue ice
Storage Conditions
4°C, protect from light.

Chemical Information

Alpk1-IN-2
CAS Number2765633-68-7
PubChem CID163408897
IUPAC Name4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-2,6-difluoro-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
Molecular FormulaC20H18F2N4O2S
Molecular Weight416.4
XLogP3.4
Topological Polar Surface Area94.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity609
SMILES
COC1=C2C(=CC=C1)SC(=N2)NC(=O)C3=C(C=C(C=C3F)N4CC5CC(C4)N5)F
InChI
InChI=1S/C20H18F2N4O2S/c1-28-15-3-2-4-16-18(15)24-20(29-16)25-19(27)17-13(21)6-12(7-14(17)22)26-8-10-5-11(9-26)23-10/h2-4,6-7,10-11,23H,5,8-9H2,1H3,(H,24,25,27)
InChIKey
SHSJEVPKHXWBHO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Alpk1-IN-2
CAS: 2765633-68-7
CID: 163408897
Formula: C20H18F2N4O2S
MW: 416.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.4
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass416.11185333
Monoisotopic Mass416.11185333
Topological Polar Surface Area94.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity609
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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