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CID 45008477

PubChem CID
45008477
Structure
CID 45008477_small.png
Molecular Formula
Status
Non-live
Molecular Weight
466.0 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45008477.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)propanamide

2.1.2 InChI

InChI=1S/C20H24ClN5O2S2/c1-5-16-12(3)29-19(22-16)23-18(27)13(4)30-20-25-24-17(26(20)6-2)11-28-15-9-7-14(21)8-10-15/h7-10,13H,5-6,11H2,1-4H3,(H,22,23,27)

2.1.3 InChIKey

YSJNFGADRBEBID-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=C(SC(=N1)NC(=O)C(C)SC2=NN=C(N2CC)COC3=CC=C(C=C3)Cl)C

2.2 Molecular Formula

C20H24ClN5O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
466.0 g/mol
Property Name
XLogP3-AA
Property Value
4.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
465.1059951 g/mol
Property Name
Monoisotopic Mass
Property Value
465.1059951 g/mol
Property Name
Topological Polar Surface Area
Property Value
135 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
555
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
1
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