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Bicyclo[2.2.1]heptane-2-carboxylic acid (4,5-dimethyl-thiazol-2-yl)-amide

PubChem CID
581855
Structure
Bicyclo[2.2.1]heptane-2-carboxylic acid (4,5-dimethyl-thiazol-2-yl)-amide_small.png
Bicyclo[2.2.1]heptane-2-carboxylic acid (4,5-dimethyl-thiazol-2-yl)-amide_3D_Structure.png
Molecular Formula
Synonyms
  • BIIKOBXIDDTPDD-UHFFFAOYSA-N
  • AKOS003847202
  • Bicyclo[2.2.1]heptane-2-carboxylic acid (4,5-dimethyl-thiazol-2-yl)-amide
  • AK-968/12264191
  • N-(4,5-Dimethyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
Molecular Weight
250.36 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Bicyclo[2.2.1]heptane-2-carboxylic acid (4,5-dimethyl-thiazol-2-yl)-amide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(4,5-dimethyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C13H18N2OS/c1-7-8(2)17-13(14-7)15-12(16)11-6-9-3-4-10(11)5-9/h9-11H,3-6H2,1-2H3,(H,14,15,16)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

BIIKOBXIDDTPDD-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC1=C(SC(=N1)NC(=O)C2CC3CCC2C3)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C13H18N2OS
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
250.36 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.3
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
250.11398438 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
250.11398438 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
70.2 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
323
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

NIST Number
275950
Library
Main library
Total Peaks
145
m/z Top Peak
128
m/z 2nd Highest
95
m/z 3rd Highest
67
Thumbnail
Thumbnail

6 Chemical Vendors

7 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Bicyclo[2.2.1]heptane-2-carboxylic acid (4,5-dimethyl-thiazol-2-yl)-amide
    http://www.nist.gov/srd/nist1a.cfm
  2. PubChem
CONTENTS