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CID 26501472

PubChem CID
26501472
Structure
CID 26501472_small.png
Molecular Formula
Status
Non-live
Molecular Weight
452.6 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 26501472.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

2.1.2 InChI

InChI=1S/C24H28N4O3S/c1-6-28-21(16-7-9-17(10-8-16)24(3,4)5)26-27-23(28)32-15(2)22(29)25-18-11-12-19-20(13-18)31-14-30-19/h7-13,15H,6,14H2,1-5H3,(H,25,29)/t15-/m0/s1

2.1.3 InChIKey

KRNJJKMHSZPOES-HNNXBMFYSA-N

2.1.4 SMILES

CCN1C(=NN=C1S[C@@H](C)C(=O)NC2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)C(C)(C)C

2.2 Molecular Formula

C24H28N4O3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
452.6 g/mol
Property Name
XLogP3-AA
Property Value
5
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
452.18821194 g/mol
Property Name
Monoisotopic Mass
Property Value
452.18821194 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
637
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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