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CID 47472095

PubChem CID
47472095
Structure
CID 47472095_small.png
Molecular Formula
Status
Non-live
Molecular Weight
295.40 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47472095.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide

2.1.2 InChI

InChI=1S/C14H21N3O2S/c1-9(2)7-12-16-11(8-20-12)14(19)17-5-3-10(4-6-17)13(15)18/h8-10H,3-7H2,1-2H3,(H2,15,18)

2.1.3 InChIKey

QRECKWURMXDXBW-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)CC1=NC(=CS1)C(=O)N2CCC(CC2)C(=O)N

2.2 Molecular Formula

C14H21N3O2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
295.40 g/mol
Property Name
XLogP3-AA
Property Value
1.7
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
295.13544809 g/mol
Property Name
Monoisotopic Mass
Property Value
295.13544809 g/mol
Property Name
Topological Polar Surface Area
Property Value
105 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
367
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