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CID 45014441

PubChem CID
45014441
Structure
CID 45014441_small.png
Molecular Formula
Status
Non-live
Molecular Weight
475.6 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45014441.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)acetamide

2.1.2 InChI

InChI=1S/C22H29N5O3S2/c1-6-16-15(5)32-21(23-16)24-20(28)13-31-22-26-25-19(27(22)7-2)12-30-17-10-9-14(4)11-18(17)29-8-3/h9-11H,6-8,12-13H2,1-5H3,(H,23,24,28)

2.1.3 InChIKey

HYNCSKSDWHJONV-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=C(SC(=N1)NC(=O)CSC2=NN=C(N2CC)COC3=C(C=C(C=C3)C)OCC)C

2.2 Molecular Formula

C22H29N5O3S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
475.6 g/mol
Property Name
XLogP3-AA
Property Value
4.3
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
11
Property Name
Exact Mass
Property Value
475.17118215 g/mol
Property Name
Monoisotopic Mass
Property Value
475.17118215 g/mol
Property Name
Topological Polar Surface Area
Property Value
145 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
590
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