An official website of the United States government

CID 44962550

PubChem CID
44962550
Structure
CID 44962550_small.png
Molecular Formula
Status
Non-live
Molecular Weight
397.9 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44962550.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-fluoro-N-[2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]benzamide;hydrochloride

2.1.2 InChI

InChI=1S/C18H20FN3O2S.ClH/c19-15-5-3-14(4-6-15)17(23)20-7-8-21-9-11-22(12-10-21)18(24)16-2-1-13-25-16;/h1-6,13H,7-12H2,(H,20,23);1H

2.1.3 InChIKey

XFBJXJPTIOHSKV-UHFFFAOYSA-N

2.1.4 SMILES

C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)F)C(=O)C3=CC=CS3.Cl

2.2 Molecular Formula

C18H21ClFN3O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
397.9 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
397.1027040 g/mol
Property Name
Monoisotopic Mass
Property Value
397.1027040 g/mol
Property Name
Topological Polar Surface Area
Property Value
80.9 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
463
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS