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CID 47444442

PubChem CID
47444442
Structure
CID 47444442_small.png
Molecular Formula
Status
Non-live
Molecular Weight
286.4 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47444442.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2-methyl-1,3-thiazol-4-yl)-(4-phenylpiperidin-1-yl)methanone

2.1.2 InChI

InChI=1S/C16H18N2OS/c1-12-17-15(11-20-12)16(19)18-9-7-14(8-10-18)13-5-3-2-4-6-13/h2-6,11,14H,7-10H2,1H3

2.1.3 InChIKey

RPFWBMCTKQGJHW-UHFFFAOYSA-N

2.1.4 SMILES

CC1=NC(=CS1)C(=O)N2CCC(CC2)C3=CC=CC=C3

2.2 Molecular Formula

C16H18N2OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
286.4 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
286.11398438 g/mol
Property Name
Monoisotopic Mass
Property Value
286.11398438 g/mol
Property Name
Topological Polar Surface Area
Property Value
61.4 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
335
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