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CID 45018925

PubChem CID
45018925
Structure
CID 45018925_small.png
Molecular Formula
Status
Non-live
Molecular Weight
493.0 g/mol
Dates
  • Create:
    2010-03-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45018925.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)propanamide

2.1.2 InChI

InChI=1S/C21H25ClN6O2S2/c1-6-16-12(3)31-20(24-16)25-19(30)13(4)32-21-27-26-17(28(21)5)10-18(29)23-14-8-7-11(2)15(22)9-14/h7-9,13H,6,10H2,1-5H3,(H,23,29)(H,24,25,30)

2.1.3 InChIKey

NTWWEEZVFHQJPF-UHFFFAOYSA-N

2.1.4 SMILES

CCC1=C(SC(=N1)NC(=O)C(C)SC2=NN=C(N2C)CC(=O)NC3=CC(=C(C=C3)C)Cl)C

2.2 Molecular Formula

C21H25ClN6O2S2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
493.0 g/mol
Property Name
XLogP3-AA
Property Value
4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
492.1168941 g/mol
Property Name
Monoisotopic Mass
Property Value
492.1168941 g/mol
Property Name
Topological Polar Surface Area
Property Value
155 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
662
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