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CID 45362454

PubChem CID
45362454
Structure
CID 45362454_small.png
Molecular Formula
Status
Non-live
Molecular Weight
474.6 g/mol
Dates
  • Create:
    2010-05-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45362454.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[2-[[5-(1,3-benzodioxol-5-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

2.1.2 InChI

InChI=1S/C20H22N6O4S2/c1-5-26-17(12-6-7-13-14(8-12)30-10-29-13)23-24-20(26)31-9-15(27)22-19-21-11(2)16(32-19)18(28)25(3)4/h6-8H,5,9-10H2,1-4H3,(H,21,22,27)

2.1.3 InChIKey

IJQPTQKJDCWDSX-UHFFFAOYSA-N

2.1.4 SMILES

CCN1C(=NN=C1SCC(=O)NC2=NC(=C(S2)C(=O)N(C)C)C)C3=CC4=C(C=C3)OCO4

2.2 Molecular Formula

C20H22N6O4S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
474.6 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
474.11439555 g/mol
Property Name
Monoisotopic Mass
Property Value
474.11439555 g/mol
Property Name
Topological Polar Surface Area
Property Value
165 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
688
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