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PI-1840

CAT: 0127-BUP10611-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP10611-02Size:10 mg
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CAS Number
1401223-22-0
Synonyms
PI 1840
Purity
=98%
Smiles
CCCc1ccc(OCC(=O)N(Cc2nc(no2)-c2cccnc2)C(C)C)cc1

Chemical Information

N-isopropyl-2-(4-propylphenoxy)-N-((3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl)methyl)acetamide
CAS Number1401223-22-0
PubChem CID56945245
IUPAC NameN-propan-2-yl-2-(4-propylphenoxy)-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
Molecular FormulaC22H26N4O3
Molecular Weight394.5
XLogP3.9
Topological Polar Surface Area81.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count29
Formal Charge0
Complexity496
SMILES
CCCC1=CC=C(C=C1)OCC(=O)N(CC2=NC(=NO2)C3=CN=CC=C3)C(C)C
InChI
InChI=1S/C22H26N4O3/c1-4-6-17-8-10-19(11-9-17)28-15-21(27)26(16(2)3)14-20-24-22(25-29-20)18-7-5-12-23-13-18/h5,7-13,16H,4,6,14-15H2,1-3H3
InChIKey
ZVVXAODXPVWGMF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-isopropyl-2-(4-propylphenoxy)-N-((3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl)methyl)acetamide
CAS: 1401223-22-0
CID: 56945245
Formula: C22H26N4O3
MW: 394.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight394.5
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass394.20049070
Monoisotopic Mass394.20049070
Topological Polar Surface Area81.4 Ų
Heavy Atom Count29
Formal Charge0
Complexity496
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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