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CID 45018654

PubChem CID
45018654
Structure
CID 45018654_small.png
Molecular Formula
Status
Non-live
Molecular Weight
473.7 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45018654.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C23H31N5O2S2/c1-7-18-17(6)32-22(24-18)25-21(29)13-31-23-27-26-20(28(23)11-14(2)3)12-30-19-10-15(4)8-9-16(19)5/h8-10,14H,7,11-13H2,1-6H3,(H,24,25,29)

2.1.3 InChIKey

HSHBXNUNAREGID-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C23H31N5O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
473.7 g/mol
Property Name
XLogP3-AA
Property Value
5.3
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
10
Property Name
Exact Mass
Property Value
473.19191760 g/mol
Property Name
Monoisotopic Mass
Property Value
473.19191760 g/mol
Property Name
Topological Polar Surface Area
Property Value
135 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
599
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