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CID 48943599

PubChem CID
48943599
Structure
CID 48943599_small.png
Molecular Formula
Status
Non-live
Molecular Weight
396.5 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 48943599.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(2,2-difluoroethyl)piperazin-1-yl]propanamide

2.1.2 InChI

InChI=1S/C19H26F2N4OS/c20-17(21)13-25-10-8-24(9-11-25)7-6-18(26)23-19-15(12-22)14-4-2-1-3-5-16(14)27-19/h17H,1-11,13H2,(H,23,26)

2.1.3 InChIKey

ZCWMRSYVBWVOKE-UHFFFAOYSA-N

2.1.4 SMILES

C1CCC2=C(CC1)SC(=C2C#N)NC(=O)CCN3CCN(CC3)CC(F)F

2.2 Molecular Formula

C19H26F2N4OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
396.5 g/mol
Property Name
XLogP3-AA
Property Value
3.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
396.17953896 g/mol
Property Name
Monoisotopic Mass
Property Value
396.17953896 g/mol
Property Name
Topological Polar Surface Area
Property Value
87.6 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
547
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