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CID 45007533

PubChem CID
45007533
Structure
CID 45007533_small.png
Molecular Formula
Status
Non-live
Molecular Weight
450.6 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45007533.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C22H22N6OS2/c1-4-18-14(2)30-21(24-18)25-20(29)15(3)31-22-27-26-19(16-9-8-12-23-13-16)28(22)17-10-6-5-7-11-17/h5-13,15H,4H2,1-3H3,(H,24,25,29)

2.1.3 InChIKey

AIONPHZAZAKPRK-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=C(SC(=N1)NC(=O)C(C)SC2=NN=C(N2C3=CC=CC=C3)C4=CN=CC=C4)C

2.2 Molecular Formula

C22H22N6OS2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
450.6 g/mol
Property Name
XLogP3-AA
Property Value
4.4
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
7
Property Name
Exact Mass
Property Value
450.12965169 g/mol
Property Name
Monoisotopic Mass
Property Value
450.12965169 g/mol
Property Name
Topological Polar Surface Area
Property Value
139 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
592
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