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CID 51596281

PubChem CID
51596281
Structure
CID 51596281_small.png
Molecular Formula
Status
Non-live
Molecular Weight
420.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51596281.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[2-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide

2.1.2 InChI

InChI=1S/C20H26FN5O2S/c1-14-19(15-4-6-16(21)7-5-15)23-20(29-14)22-17(27)12-25-8-10-26(11-9-25)13-18(28)24(2)3/h4-7H,8-13H2,1-3H3,(H,22,23,27)/p+1

2.1.3 InChIKey

HVOUHZWQEXWAQH-UHFFFAOYSA-O

2.1.4 SMILES

CC1=C(N=C(S1)NC(=O)CN2CC[NH+](CC2)CC(=O)N(C)C)C3=CC=C(C=C3)F

2.2 Molecular Formula

C20H27FN5O2S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
420.5 g/mol
Property Name
XLogP3-AA
Property Value
2
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
420.18694946 g/mol
Property Name
Monoisotopic Mass
Property Value
420.18694946 g/mol
Property Name
Topological Polar Surface Area
Property Value
98.2 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
565
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