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CID 45630906

PubChem CID
45630906
Structure
CID 45630906_small.png
Molecular Formula
Status
Non-live
Molecular Weight
455.3 g/mol
Dates
  • Create:
    2010-06-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45630906.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 4-[2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate

2.1.2 InChI

InChI=1S/C17H19BrN4O4S/c1-2-25-17(24)22-9-7-21(8-10-22)14(23)11-27-16-20-19-15(26-16)12-3-5-13(18)6-4-12/h3-6H,2,7-11H2,1H3

2.1.3 InChIKey

YLTRGSPLPSIGEC-UHFFFAOYSA-N

2.1.4 SMILES

CCOC(=O)N1CCN(CC1)C(=O)CSC2=NN=C(O2)C3=CC=C(C=C3)Br

2.2 Molecular Formula

C17H19BrN4O4S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
455.3 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
454.03104 g/mol
Property Name
Monoisotopic Mass
Property Value
454.03104 g/mol
Property Name
Topological Polar Surface Area
Property Value
114A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
513
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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