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CID 32278392

PubChem CID
32278392
Structure
CID 32278392_small.png
Molecular Formula
Status
Non-live
Molecular Weight
395.5 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 32278392.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-benzyl-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide

2.1.2 InChI

InChI=1S/C22H25N3O2S/c1-5-25(14-18-9-7-6-8-10-18)21(26)17(4)28-22-24-23-20(27-22)19-12-15(2)11-16(3)13-19/h6-13,17H,5,14H2,1-4H3/t17-/m0/s1

2.1.3 InChIKey

LSAAVYVGAPEAQK-KRWDZBQOSA-N

2.1.4 SMILES

CCN(CC1=CC=CC=C1)C(=O)[C@H](C)SC2=NN=C(O2)C3=CC(=CC(=C3)C)C

2.2 Molecular Formula

C22H25N3O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
395.5 g/mol
Property Name
XLogP3-AA
Property Value
4.8
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
395.16674822 g/mol
Property Name
Monoisotopic Mass
Property Value
395.16674822 g/mol
Property Name
Topological Polar Surface Area
Property Value
84.5A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
490
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS