An official website of the United States government

CID 47476580

PubChem CID
47476580
Structure
CID 47476580_small.png
Molecular Formula
Status
Non-live
Molecular Weight
295.4 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 47476580.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[cyclopentylmethyl(methyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide

2.1.2 InChI

InChI=1S/C15H25N3OS/c1-10-12(3)20-15(16-10)17-14(19)11(2)18(4)9-13-7-5-6-8-13/h11,13H,5-9H2,1-4H3,(H,16,17,19)

2.1.3 InChIKey

PIQDHRYORLFPCD-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(SC(=N1)NC(=O)C(C)N(C)CC2CCCC2)C

2.2 Molecular Formula

C15H25N3OS

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
295.4 g/mol
Property Name
XLogP3-AA
Property Value
3.6
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
5
Property Name
Exact Mass
Property Value
295.17183360 g/mol
Property Name
Monoisotopic Mass
Property Value
295.17183360 g/mol
Property Name
Topological Polar Surface Area
Property Value
73.5 A^2
Property Name
Heavy Atom Count
Property Value
20
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
333
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