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CID 47482083

PubChem CID
47482083
Structure
CID 47482083_small.png
Molecular Formula
Status
Non-live
Molecular Weight
267.39 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47482083.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-1,3-thiazole-4-carboxamide

2.1.2 InChI

InChI=1S/C13H21N3OS/c1-3-16-6-4-5-11(8-16)7-14-13(17)12-9-18-10(2)15-12/h9,11H,3-8H2,1-2H3,(H,14,17)

2.1.3 InChIKey

ZRXYDIIRJANAND-UHFFFAOYSA-N

2.1.4 SMILES

CCN1CCCC(C1)CNC(=O)C2=CSC(=N2)C

2.2 Molecular Formula

C13H21N3OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
267.39 g/mol
Property Name
XLogP3-AA
Property Value
2.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
267.14053348 g/mol
Property Name
Monoisotopic Mass
Property Value
267.14053348 g/mol
Property Name
Topological Polar Surface Area
Property Value
73.5 A^2
Property Name
Heavy Atom Count
Property Value
18
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
287
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