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CID 34596722

PubChem CID
34596722
Structure
CID 34596722_small.png
Molecular Formula
Status
Non-live
Molecular Weight
458.5 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 34596722.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[6-(3-oxopiperazin-1-yl)pyridin-3-yl]benzamide

2.1.2 InChI

InChI=1S/C24H22N6O2S/c31-22-14-30(12-11-25-22)21-10-9-18(13-26-21)27-23(32)17-7-5-16(6-8-17)15-33-24-28-19-3-1-2-4-20(19)29-24/h1-10,13H,11-12,14-15H2,(H,25,31)(H,27,32)(H,28,29)

2.1.3 InChIKey

GVJXVPCNZWKJKM-UHFFFAOYSA-N

2.1.4 SMILES

C1CN(CC(=O)N1)C2=NC=C(C=C2)NC(=O)C3=CC=C(C=C3)CSC4=NC5=CC=CC=C5N4

2.2 Molecular Formula

C24H22N6O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
458.5 g/mol
Property Name
XLogP3-AA
Property Value
3.2
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
458.15249514 g/mol
Property Name
Monoisotopic Mass
Property Value
458.15249514 g/mol
Property Name
Topological Polar Surface Area
Property Value
128 A^2
Property Name
Heavy Atom Count
Property Value
33
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