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CID 45364194

PubChem CID
45364194
Structure
CID 45364194_small.png
Molecular Formula
Status
Non-live
Molecular Weight
484.0 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45364194.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[[5-[(2-chloro-4-fluorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2.1.2 InChI

InChI=1S/C20H23ClFN5O2S2/c1-5-27-16(9-29-14-7-6-12(22)8-13(14)21)25-26-19(27)31-11-17(28)24-18-23-15(10-30-18)20(2,3)4/h6-8,10H,5,9,11H2,1-4H3,(H,23,24,28)

2.1.3 InChIKey

WPQIUFGOXWKLLM-UHFFFAOYSA-N

2.1.4 SMILES

CCN1C(=NN=C1SCC(=O)NC2=NC(=CS2)C(C)(C)C)COC3=C(C=C(C=C3)F)Cl

2.2 Molecular Formula

C20H23ClFN5O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
484.0 g/mol
Property Name
XLogP3-AA
Property Value
4.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
483.0965732 g/mol
Property Name
Monoisotopic Mass
Property Value
483.0965732 g/mol
Property Name
Topological Polar Surface Area
Property Value
135 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
602
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