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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:23:32 UTC

Update Date

2021-09-26 22:53:43 UTC

HMDB ID

HMDB0245307

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Propylthiazolo[4,5-c]quinolin-4-amine

Description

2-Propylthiazolo[4,5-c]quinolin-4-amine, also known as CL075 CPD, belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system. Based on a literature review very few articles have been published on 2-Propylthiazolo[4,5-c]quinolin-4-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-propylthiazolo[4,5-c]quinolin-4-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Propylthiazolo[4,5-c]quinolin-4-amine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0245307
     RDKit          3D
2-Propylthiazolo[4,5-c]quinolin-4-amine
 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6976    1.4101    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    0.1963   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -1.0834    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -0.8632    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -1.6482    0.6116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -1.2769    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -2.0054    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -3.1960    1.3686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -1.5041    0.6748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761   -0.2917    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    0.1953   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831    1.4432   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    2.2144   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    1.7088   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    0.4573   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.0360   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    0.5175   -0.3393 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176    1.9511    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.1226    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    2.1447   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    0.3669   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    0.0870   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -1.9160   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -1.2102    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -3.6804    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314   -2.0742    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723   -0.4285    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618    1.8724   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103    3.2012   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    2.3255   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17  4  1  0
 16  6  2  0
 15 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END


  Mrv0541 05041406382D          

 17 19  0  0  0  0            999 V2000
   -2.6526    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514    1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    2.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940    3.6009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    2.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626    1.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    0.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245307

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=NC2=C(S1)C1=CC=CC=C1NC2=N

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3S/c1-2-5-10-16-11-12(17-10)8-6-3-4-7-9(8)15-13(11)14/h3-4,6-7H,2,5H2,1H3,(H2,14,15)

> <INCHI_KEY>
NFYMGJSUKCDVJR-UHFFFAOYSA-N

> <FORMULA>
C13H13N3S

> <MOLECULAR_WEIGHT>
243.327

> <EXACT_MASS>
243.083018121

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.874125187489444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-propyl-4H,5H-[1,3]thiazolo[4,5-c]quinolin-4-imine

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.061290116333333

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.297861919393531

> <JCHEM_POLAR_SURFACE_AREA>
48.77

> <JCHEM_REFRACTIVITY>
81.43079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-propyl-5H-[1,3]thiazolo[4,5-c]quinolin-4-imine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245307
     RDKit          3D
2-Propylthiazolo[4,5-c]quinolin-4-amine
 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6976    1.4101    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    0.1963   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -1.0834    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -0.8632    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -1.6482    0.6116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -1.2769    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -2.0054    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -3.1960    1.3686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -1.5041    0.6748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761   -0.2917    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    0.1953   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831    1.4432   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    2.2144   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    1.7088   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    0.4573   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.0360   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    0.5175   -0.3393 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176    1.9511    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.1226    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    2.1447   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    0.3669   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    0.0870   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -1.9160   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -1.2102    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -3.6804    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314   -2.0742    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723   -0.4285    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618    1.8724   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103    3.2012   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    2.3255   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17  4  1  0
 16  6  2  0
 15 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   17  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    2   10                                                       
CONECT    6    3    8                                                       
CONECT    7    4    9                                                       
CONECT    8    6    9   12                                                  
CONECT    9    7    8   15                                                  
CONECT   10    5   16   17                                                  
CONECT   11   12   13   16                                                  
CONECT   12    8   11   17                                                  
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15    9   13                                                       
CONECT   16   10   11                                                       
CONECT   17   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0245307
HETATM    1  C1  UNL     1       3.698   1.410   0.495  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.074   0.196  -0.304  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.470  -1.083   0.277  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.981  -0.863   0.234  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.002  -1.648   0.612  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.232  -1.277   0.493  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.381  -2.005   0.852  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.283  -3.196   1.369  1.00  0.00           N  
HETATM    9  N3  UNL     1      -2.590  -1.504   0.675  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.876  -0.292   0.155  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.147   0.195  -0.013  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.283   1.443  -0.554  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.179   2.214  -0.930  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.922   1.709  -0.753  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.759   0.457  -0.212  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.475  -0.036  -0.041  1.00  0.00           C  
HETATM   17  S1  UNL     1       1.117   0.517  -0.339  1.00  0.00           S  
HETATM   18  H1  UNL     1       4.618   1.951   0.813  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.080   1.123   1.370  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.099   2.145  -0.088  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.687   0.367  -1.343  1.00  0.00           H  
HETATM   22  H5  UNL     1       5.170   0.087  -0.417  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.762  -1.916  -0.370  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.811  -1.210   1.308  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.399  -3.680   1.549  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.431  -2.074   0.954  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.972  -0.429   0.288  1.00  0.00           H  
HETATM   28  H11 UNL     1      -5.262   1.872  -0.708  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.310   3.201  -1.357  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.065   2.325  -1.053  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5    5   17
CONECT    5    6
CONECT    6    7   16   16
CONECT    7    8    8    9
CONECT    8   25
CONECT    9   10   26
CONECT   10   11   11   15
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   14   29
CONECT   14   15   15   30
CONECT   15   16
CONECT   16   17
END

HMDB0245307
     RDKit          3D
2-Propylthiazolo[4,5-c]quinolin-4-amine
 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6976    1.4101    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    0.1963   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -1.0834    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -0.8632    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -1.6482    0.6116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -1.2769    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -2.0054    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -3.1960    1.3686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -1.5041    0.6748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761   -0.2917    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    0.1953   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831    1.4432   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    2.2144   -0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    1.7088   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    0.4573   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.0360   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    0.5175   -0.3393 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176    1.9511    0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    1.1226    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993    2.1447   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    0.3669   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    0.0870   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -1.9160   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -1.2102    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -3.6804    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314   -2.0742    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9723   -0.4285    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2618    1.8724   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103    3.2012   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    2.3255   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17  4  1  0
 16  6  2  0
 15 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  8 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CL075 CPD	HMDB

Chemical Formula

C₁₃H₁₃N₃S

Average Molecular Weight

243.327

Monoisotopic Molecular Weight

243.083018121

IUPAC Name

2-propyl-4H,5H-[1,3]thiazolo[4,5-c]quinolin-4-imine

Traditional Name

2-propyl-5H-[1,3]thiazolo[4,5-c]quinolin-4-imine

CAS Registry Number

Not Available

SMILES

CCCC1=NC2=C(S1)C1=CC=CC=C1NC2=N

InChI Identifier

InChI=1S/C13H13N3S/c1-2-5-10-16-11-12(17-10)8-6-3-4-7-9(8)15-13(11)14/h3-4,6-7H,2,5H2,1H3,(H2,14,15)

InChI Key

NFYMGJSUKCDVJR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

Aminoquinolines and derivatives

Alternative Parents

Substituents

Aminoquinoline
Aminopyridine
Imidolactam
Benzenoid
Pyridine
Heteroaromatic compound
Thiazole
Azole
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.2	ALOGPS
logP	3.06	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	48.77 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.43 m³·mol⁻¹	ChemAxon
Polarizability	26.87 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	155.103	30932474
DeepCCS	[M-H]-	152.745	30932474
DeepCCS	[M-2H]-	185.74	30932474
DeepCCS	[M+Na]+	161.196	30932474
AllCCS	[M+H]+	154.8	32859911
AllCCS	[M+H-H2O]+	151.0	32859911
AllCCS	[M+NH4]+	158.3	32859911
AllCCS	[M+Na]+	159.4	32859911
AllCCS	[M-H]-	159.3	32859911
AllCCS	[M+Na-2H]-	159.1	32859911
AllCCS	[M+HCOO]-	158.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Propylthiazolo[4,5-c]quinolin-4-amine	CCCC1=NC2=C(S1)C1=CC=CC=C1NC2=N	3732.9	Standard polar	33892256
2-Propylthiazolo[4,5-c]quinolin-4-amine	CCCC1=NC2=C(S1)C1=CC=CC=C1NC2=N	2395.9	Standard non polar	33892256
2-Propylthiazolo[4,5-c]quinolin-4-amine	CCCC1=NC2=C(S1)C1=CC=CC=C1NC2=N	2548.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Propylthiazolo[4,5-c]quinolin-4-amine,1TMS,isomer #1	CCCC1=NC2=C(S1)C1=CC=CC=C1N([Si](C)(C)C)C2=N	2561.3	Semi standard non polar	33892256
2-Propylthiazolo[4,5-c]quinolin-4-amine,1TMS,isomer #1	CCCC1=NC2=C(S1)C1=CC=CC=C1N([Si](C)(C)C)C2=N	2316.8	Standard non polar	33892256
2-Propylthiazolo[4,5-c]quinolin-4-amine,1TMS,isomer #1	CCCC1=NC2=C(S1)C1=CC=CC=C1N([Si](C)(C)C)C2=N	3165.0	Standard polar	33892256
2-Propylthiazolo[4,5-c]quinolin-4-amine,1TMS,isomer #2	CCCC1=NC2=C(S1)C1=CC=CC=C1[NH]C2=N[Si](C)(C)C	2462.7	Semi standard non polar	33892256
2-Propylthiazolo[4,5-c]quinolin-4-amine,1TMS,isomer #2	CCCC1=NC2=C(S1)C1=CC=CC=C1[NH]C2=N[Si](C)(C)C	2390.4	Standard non polar	33892256
2-Propylthiazolo[4,5-c]quinolin-4-amine,1TMS,isomer #2	CCCC1=NC2=C(S1)C1=CC=CC=C1[NH]C2=N[Si](C)(C)C	3211.3	Standard polar	33892256
2-Propylthiazolo[4,5-c]quinolin-4-amine,2TMS,isomer #1	CCCC1=NC2=C(S1)C1=CC=CC=C1N([Si](C)(C)C)C2=N[Si](C)(C)C	2549.8	Semi standard non polar	33892256
2-Propylthiazolo[4,5-c]quinolin-4-amine,2TMS,isomer #1	CCCC1=NC2=C(S1)C1=CC=CC=C1N([Si](C)(C)C)C2=N[Si](C)(C)C	2422.3	Standard non polar	33892256
2-Propylthiazolo[4,5-c]quinolin-4-amine,2TMS,isomer #1	CCCC1=NC2=C(S1)C1=CC=CC=C1N([Si](C)(C)C)C2=N[Si](C)(C)C	2855.3	Standard polar	33892256
2-Propylthiazolo[4,5-c]quinolin-4-amine,1TBDMS,isomer #1	CCCC1=NC2=C(S1)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)C2=N	2708.9	Semi standard non polar	33892256
2-Propylthiazolo[4,5-c]quinolin-4-amine,1TBDMS,isomer #1	CCCC1=NC2=C(S1)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)C2=N	2513.7	Standard non polar	33892256
2-Propylthiazolo[4,5-c]quinolin-4-amine,1TBDMS,isomer #1	CCCC1=NC2=C(S1)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)C2=N	3192.3	Standard polar	33892256
2-Propylthiazolo[4,5-c]quinolin-4-amine,1TBDMS,isomer #2	CCCC1=NC2=C(S1)C1=CC=CC=C1[NH]C2=N[Si](C)(C)C(C)(C)C	2661.7	Semi standard non polar	33892256
2-Propylthiazolo[4,5-c]quinolin-4-amine,1TBDMS,isomer #2	CCCC1=NC2=C(S1)C1=CC=CC=C1[NH]C2=N[Si](C)(C)C(C)(C)C	2584.0	Standard non polar	33892256
2-Propylthiazolo[4,5-c]quinolin-4-amine,1TBDMS,isomer #2	CCCC1=NC2=C(S1)C1=CC=CC=C1[NH]C2=N[Si](C)(C)C(C)(C)C	3266.2	Standard polar	33892256
2-Propylthiazolo[4,5-c]quinolin-4-amine,2TBDMS,isomer #1	CCCC1=NC2=C(S1)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C	2837.3	Semi standard non polar	33892256
2-Propylthiazolo[4,5-c]quinolin-4-amine,2TBDMS,isomer #1	CCCC1=NC2=C(S1)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C	2819.3	Standard non polar	33892256
2-Propylthiazolo[4,5-c]quinolin-4-amine,2TBDMS,isomer #1	CCCC1=NC2=C(S1)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)C2=N[Si](C)(C)C(C)(C)C	3034.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propylthiazolo[4,5-c]quinolin-4-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-1390000000-975362984f6cf69d492e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propylthiazolo[4,5-c]quinolin-4-amine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylthiazolo[4,5-c]quinolin-4-amine 10V, Positive-QTOF	splash10-0006-0090000000-8c1e5f19cf1020208d2f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylthiazolo[4,5-c]quinolin-4-amine 20V, Positive-QTOF	splash10-0006-0090000000-8c1e5f19cf1020208d2f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylthiazolo[4,5-c]quinolin-4-amine 40V, Positive-QTOF	splash10-0udm-1790000000-204d44975dd3f9d5be41	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylthiazolo[4,5-c]quinolin-4-amine 10V, Negative-QTOF	splash10-0006-0090000000-42a65140bc0d0100d7c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylthiazolo[4,5-c]quinolin-4-amine 20V, Negative-QTOF	splash10-0006-0090000000-ace3425c869dee4c002f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propylthiazolo[4,5-c]quinolin-4-amine 40V, Negative-QTOF	splash10-0udl-2980000000-51f1701ce2764690cd3d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8374219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10198719

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-Propylthiazolo[4,5-c]quinolin-4-amine (HMDB0245307)

MOL for HMDB0245307 (2-Propylthiazolo[4,5-c]quinolin-4-amine)

3D MOL for HMDB0245307 (2-Propylthiazolo[4,5-c]quinolin-4-amine)

3D SDF for HMDB0245307 (2-Propylthiazolo[4,5-c]quinolin-4-amine)

3D-SDF for HMDB0245307 (2-Propylthiazolo[4,5-c]quinolin-4-amine)

PDB for HMDB0245307 (2-Propylthiazolo[4,5-c]quinolin-4-amine)

3D PDB for HMDB0245307 (2-Propylthiazolo[4,5-c]quinolin-4-amine)

SMILES for HMDB0245307 (2-Propylthiazolo[4,5-c]quinolin-4-amine)

INCHI for HMDB0245307 (2-Propylthiazolo[4,5-c]quinolin-4-amine)

Structure for HMDB0245307 (2-Propylthiazolo[4,5-c]quinolin-4-amine)

3D Structure for HMDB0245307 (2-Propylthiazolo[4,5-c]quinolin-4-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra