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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:42:20 UTC

Update Date

2021-09-26 22:57:29 UTC

HMDB ID

HMDB0247660

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide

Description

N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide, also known as pmitpq-carboxamide, belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group. Based on a literature review very few articles have been published on N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2-(3-(piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide 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


  Mrv0541 05041411252D          

 34 39  0  0  0  0            999 V2000
   -4.8010   -1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385   -7.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -7.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010   -2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260   -7.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -7.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395    0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296   -1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536   -1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385   -6.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -6.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6843   -2.7915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 33 24  1  0  0  0  0
 34 16  1  0  0  0  0
 34 25  1  0  0  0  0
M  END

HMDB0247660
     RDKit          3D
N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2...
 57 62  0  0  0  0  0  0  0  0999 V2000
    1.1511    2.1080    0.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511    1.4466   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    1.5380   -1.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    1.0602   -2.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    1.7387   -3.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    1.3153   -4.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    0.1848   -5.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -0.4792   -4.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8210   -1.6651   -0.5185 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7713    0.9837    2.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    0.2489    2.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571   -3.1742    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -3.8036   -1.0474 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -2.5224   -1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -2.0542   -2.4983 N   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  2  0
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 32 57  1  0
M  END


  Mrv0541 05041411252D          

 34 39  0  0  0  0            999 V2000
   -4.8010   -1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385   -7.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -7.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010   -2.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260   -7.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -7.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395    0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    0.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296   -1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4689   -1.7116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010   -4.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -2.7915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
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 33 24  1  0  0  0  0
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 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247660

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=NC1=CC=CC=C1C1=CN2C(CN3CCNCC3)=CSC2=N1)C1=NC2=CC=CC=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H23N7OS/c33-24(22-13-27-20-7-3-4-8-21(20)28-22)29-19-6-2-1-5-18(19)23-15-32-17(16-34-25(32)30-23)14-31-11-9-26-10-12-31/h1-8,13,15-16,26H,9-12,14H2,(H,29,33)

> <INCHI_KEY>
IASPBORHOMBZMY-UHFFFAOYSA-N

> <FORMULA>
C25H23N7OS

> <MOLECULAR_WEIGHT>
469.561

> <EXACT_MASS>
469.168479083

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
50.54310432256429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}quinoxaline-2-carboximidic acid

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
0.6791450234134533

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.316038185823333

> <JCHEM_PKA_STRONGEST_BASIC>
9.224750788406059

> <JCHEM_POLAR_SURFACE_AREA>
90.94

> <JCHEM_REFRACTIVITY>
144.76120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}quinoxaline-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247660
     RDKit          3D
N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2...
 57 62  0  0  0  0  0  0  0  0999 V2000
    1.1511    2.1080    0.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6511    1.4466   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    1.5380   -1.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    1.0602   -2.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    1.7387   -3.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1717    1.3153   -4.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294    0.1848   -5.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -0.4792   -4.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731   -0.0758   -2.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240   -0.8354   -2.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992   -0.6183   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210   -1.6651   -0.5185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -1.9740    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -1.0930    1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0331   -0.3632    1.6239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    0.5009    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3302    1.2840    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374    1.9060    1.6027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713    0.9837    2.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    0.2489    2.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571   -3.1742    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -3.8036   -1.0474 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -2.5224   -1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8942   -2.0542   -2.4983 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051    0.7600    0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -0.0277   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118   -0.6521   -0.6593 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3297   -0.5101    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -1.1424    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742   -0.9942    1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6021   -0.2129    2.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    0.4152    2.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7182    0.2870    1.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523    0.8957    1.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    1.5729    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4735    2.6232   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8292    1.8408   -5.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -0.1261   -6.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928   -1.3649   -4.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301    0.2873   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -1.7678    2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9168   -0.4204    1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722    1.1877    0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -0.1490   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    2.1278   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1718    0.7100   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2776    2.7959    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5447    0.2019    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0232    1.5553    3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4617   -0.4652    3.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830    1.0289    3.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430   -3.6002    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -0.2102   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9345   -1.7427   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1150   -1.5047    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875   -0.0878    3.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9447    1.0324    3.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 13 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
  9  4  1  0
 24 10  1  0
 34 25  1  0
 23 12  1  0
 33 28  1  0
 20 15  1  0
  1 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 26 53  1  0
 29 54  1  0
 30 55  1  0
 31 56  1  0
 32 57  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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    5                                                       
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    1   18                                                       
CONECT    6    2   19                                                       
CONECT    7    3   20                                                       
CONECT    8    4   21                                                       
CONECT    9   11   26                                                       
CONECT   10   12   26                                                       
CONECT   11    9   31                                                       
CONECT   12   10   31                                                       
CONECT   13   22   27                                                       
CONECT   14   17   31                                                       
CONECT   15   23   32                                                       
CONECT   16   17   34                                                       
CONECT   17   14   16   32                                                  
CONECT   18    5   19   23                                                  
CONECT   19    6   18   29                                                  
CONECT   20    7   21   27                                                  
CONECT   21    8   20   28                                                  
CONECT   22   13   24   28                                                  
CONECT   23   15   18   30                                                  
CONECT   24   22   29   33                                                  
CONECT   25   30   32   34                                                  
CONECT   26    9   10                                                       
CONECT   27   13   20                                                       
CONECT   28   21   22                                                       
CONECT   29   19   24                                                       
CONECT   30   23   25                                                       
CONECT   31   11   12   14                                                  
CONECT   32   15   17   25                                                  
CONECT   33   24                                                            
CONECT   34   16   25                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

COMPND    HMDB0247660
HETATM    1  O1  UNL     1       1.151   2.108   0.996  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.651   1.447  -0.189  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.972   1.538  -1.224  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.125   1.060  -2.505  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.980   1.739  -3.418  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.172   1.315  -4.682  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.529   0.185  -5.137  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.704  -0.479  -4.274  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.473  -0.076  -2.953  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.424  -0.835  -2.097  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.999  -0.618  -0.894  1.00  0.00           C  
HETATM   12  N2  UNL     1      -1.821  -1.665  -0.519  1.00  0.00           N  
HETATM   13  C10 UNL     1      -2.597  -1.974   0.509  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.814  -1.093   1.736  1.00  0.00           C  
HETATM   15  N3  UNL     1      -4.033  -0.363   1.624  1.00  0.00           N  
HETATM   16  C12 UNL     1      -4.062   0.501   0.483  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.330   1.284   0.371  1.00  0.00           C  
HETATM   18  N4  UNL     1      -5.737   1.906   1.603  1.00  0.00           N  
HETATM   19  C14 UNL     1      -5.771   0.984   2.700  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.449   0.249   2.854  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.257  -3.174   0.453  1.00  0.00           C  
HETATM   22  S1  UNL     1      -2.748  -3.804  -1.047  1.00  0.00           S  
HETATM   23  C17 UNL     1      -1.731  -2.522  -1.523  1.00  0.00           C  
HETATM   24  N5  UNL     1      -0.894  -2.054  -2.498  1.00  0.00           N  
HETATM   25  C18 UNL     1       2.905   0.760   0.051  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.521  -0.028  -0.880  1.00  0.00           C  
HETATM   27  N6  UNL     1       4.712  -0.652  -0.659  1.00  0.00           N  
HETATM   28  C20 UNL     1       5.330  -0.510   0.505  1.00  0.00           C  
HETATM   29  C21 UNL     1       6.541  -1.142   0.735  1.00  0.00           C  
HETATM   30  C22 UNL     1       7.174  -0.994   1.934  1.00  0.00           C  
HETATM   31  C23 UNL     1       6.602  -0.213   2.912  1.00  0.00           C  
HETATM   32  C24 UNL     1       5.396   0.415   2.680  1.00  0.00           C  
HETATM   33  C25 UNL     1       4.718   0.287   1.465  1.00  0.00           C  
HETATM   34  N7  UNL     1       3.552   0.896   1.242  1.00  0.00           N  
HETATM   35  H1  UNL     1       1.114   1.573   1.866  1.00  0.00           H  
HETATM   36  H2  UNL     1       2.474   2.623  -3.038  1.00  0.00           H  
HETATM   37  H3  UNL     1       2.829   1.841  -5.377  1.00  0.00           H  
HETATM   38  H4  UNL     1       1.708  -0.126  -6.159  1.00  0.00           H  
HETATM   39  H5  UNL     1       0.193  -1.365  -4.616  1.00  0.00           H  
HETATM   40  H6  UNL     1      -0.830   0.287  -0.320  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.864  -1.768   2.602  1.00  0.00           H  
HETATM   42  H8  UNL     1      -1.917  -0.420   1.849  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.172   1.188   0.448  1.00  0.00           H  
HETATM   44  H10 UNL     1      -3.990  -0.149  -0.422  1.00  0.00           H  
HETATM   45  H11 UNL     1      -5.141   2.128  -0.355  1.00  0.00           H  
HETATM   46  H12 UNL     1      -6.172   0.710  -0.048  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.278   2.796   1.813  1.00  0.00           H  
HETATM   48  H14 UNL     1      -6.545   0.202   2.512  1.00  0.00           H  
HETATM   49  H15 UNL     1      -6.023   1.555   3.610  1.00  0.00           H  
HETATM   50  H16 UNL     1      -4.462  -0.465   3.674  1.00  0.00           H  
HETATM   51  H17 UNL     1      -3.683   1.029   3.111  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.943  -3.600   1.210  1.00  0.00           H  
HETATM   53  H19 UNL     1       3.080  -0.210  -1.843  1.00  0.00           H  
HETATM   54  H20 UNL     1       6.935  -1.743  -0.079  1.00  0.00           H  
HETATM   55  H21 UNL     1       8.115  -1.505   2.069  1.00  0.00           H  
HETATM   56  H22 UNL     1       7.088  -0.088   3.857  1.00  0.00           H  
HETATM   57  H23 UNL     1       4.945   1.032   3.454  1.00  0.00           H  
CONECT    1    2   35
CONECT    2    3    3   25
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   36
CONECT    6    7    7   37
CONECT    7    8   38
CONECT    8    9    9   39
CONECT    9   10
CONECT   10   11   11   24
CONECT   11   12   40
CONECT   12   13   23
CONECT   13   14   21   21
CONECT   14   15   41   42
CONECT   15   16   20
CONECT   16   17   43   44
CONECT   17   18   45   46
CONECT   18   19   47
CONECT   19   20   48   49
CONECT   20   50   51
CONECT   21   22   52
CONECT   22   23
CONECT   23   24   24
CONECT   25   26   26   34
CONECT   26   27   53
CONECT   27   28   28
CONECT   28   29   33
CONECT   29   30   30   54
CONECT   30   31   55
CONECT   31   32   32   56
CONECT   32   33   57
CONECT   33   34   34
END

HMDB0247660
     RDKit          3D
N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2...
 57 62  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(2-{3-[(piperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)quinoxaline-2-carboximidate	HMDB
PMITPQ-carboxamide	HMDB
N-(2-(3-(Piperazin-1-ylmethyl)imidazo(2,1-b)thiazol-6-yl)phenyl)quinoxaline-2-carboxamide	HMDB

Chemical Formula

C₂₅H₂₃N₇OS

Average Molecular Weight

469.561

Monoisotopic Molecular Weight

469.168479083

IUPAC Name

N-{2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}quinoxaline-2-carboximidic acid

Traditional Name

N-{2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}quinoxaline-2-carboximidic acid

CAS Registry Number

Not Available

SMILES

OC(=NC1=CC=CC=C1C1=CN2C(CN3CCNCC3)=CSC2=N1)C1=NC2=CC=CC=C2N=C1

InChI Identifier

InChI=1S/C25H23N7OS/c33-24(22-13-27-20-7-3-4-8-21(20)28-22)29-19-6-2-1-5-18(19)23-15-32-17(16-34-25(32)30-23)14-31-11-9-26-10-12-31/h1-8,13,15-16,26H,9-12,14H2,(H,29,33)

InChI Key

IASPBORHOMBZMY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Aromatic anilides

Alternative Parents

Substituents

Aromatic anilide
5-phenylimidazole
4-phenylimidazole
Quinoxaline
Pyrazine carboxylic acid or derivatives
Pyrazinecarboxamide
2-heteroaryl carboxamide
Aralkylamine
N-alkylpiperazine
1,4-diazinane
N-substituted imidazole
Piperazine
Pyrazine
Azole
Imidazole
Heteroaromatic compound
Thiazole
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Organoheterocyclic compound
Azacycle
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Amine
Organic oxide
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	2.81	ALOGPS
logP	0.68	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	5.32	ChemAxon
pKa (Strongest Basic)	9.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.94 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	144.76 m³·mol⁻¹	ChemAxon
Polarizability	50.54 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	200.184	30932474
DeepCCS	[M-H]-	197.826	30932474
DeepCCS	[M-2H]-	231.125	30932474
DeepCCS	[M+Na]+	206.477	30932474
AllCCS	[M+H]+	211.2	32859911
AllCCS	[M+H-H2O]+	209.2	32859911
AllCCS	[M+NH4]+	212.9	32859911
AllCCS	[M+Na]+	213.4	32859911
AllCCS	[M-H]-	200.1	32859911
AllCCS	[M+Na-2H]-	200.1	32859911
AllCCS	[M+HCOO]-	200.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide	OC(=NC1=CC=CC=C1C1=CN2C(CN3CCNCC3)=CSC2=N1)C1=NC2=CC=CC=C2N=C1	4756.7	Standard polar	33892256
N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide	OC(=NC1=CC=CC=C1C1=CN2C(CN3CCNCC3)=CSC2=N1)C1=NC2=CC=CC=C2N=C1	4283.9	Standard non polar	33892256
N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide	OC(=NC1=CC=CC=C1C1=CN2C(CN3CCNCC3)=CSC2=N1)C1=NC2=CC=CC=C2N=C1	4653.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide,2TMS,isomer #1	C[Si](C)(C)OC(=NC1=CC=CC=C1C1=CN2C(CN3CCN([Si](C)(C)C)CC3)=CSC2=N1)C1=CN=C2C=CC=CC2=N1	4466.2	Semi standard non polar	33892256
N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide,2TMS,isomer #1	C[Si](C)(C)OC(=NC1=CC=CC=C1C1=CN2C(CN3CCN([Si](C)(C)C)CC3)=CSC2=N1)C1=CN=C2C=CC=CC2=N1	4340.2	Standard non polar	33892256
N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide,2TMS,isomer #1	C[Si](C)(C)OC(=NC1=CC=CC=C1C1=CN2C(CN3CCN([Si](C)(C)C)CC3)=CSC2=N1)C1=CN=C2C=CC=CC2=N1	6104.1	Standard polar	33892256
N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC=C1C1=CN2C(CN3CCN([Si](C)(C)C(C)(C)C)CC3)=CSC2=N1)C1=CN=C2C=CC=CC2=N1	4763.8	Semi standard non polar	33892256
N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC=C1C1=CN2C(CN3CCN([Si](C)(C)C(C)(C)C)CC3)=CSC2=N1)C1=CN=C2C=CC=CC2=N1	4766.7	Standard non polar	33892256
N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=NC1=CC=CC=C1C1=CN2C(CN3CCN([Si](C)(C)C(C)(C)C)CC3)=CSC2=N1)C1=CN=C2C=CC=CC2=N1	6121.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fu-9747200000-c3a043ac23f93ed2c4ba	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide 10V, Positive-QTOF	splash10-00di-0000900000-50f85b0d55bdb09cf4ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide 20V, Positive-QTOF	splash10-00di-0107900000-c37f9fe88a5f80860b98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide 40V, Positive-QTOF	splash10-057i-1849500000-649c244aca6777d11c1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide 10V, Negative-QTOF	splash10-014i-0000900000-8afaffc83f8f0086ec21	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide 20V, Negative-QTOF	splash10-016r-0405900000-f3a410bcad1b4866909c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide 40V, Negative-QTOF	splash10-004i-0901200000-16ec061fc256bd163c2d	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

20581461

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24180125

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 N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide (HMDB0247660)

MOL for HMDB0247660 (N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide)

3D MOL for HMDB0247660 (N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide)

3D SDF for HMDB0247660 (N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide)

3D-SDF for HMDB0247660 (N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide)

PDB for HMDB0247660 (N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide)

3D PDB for HMDB0247660 (N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide)

SMILES for HMDB0247660 (N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide)

INCHI for HMDB0247660 (N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide)

Structure for HMDB0247660 (N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide)

3D Structure for HMDB0247660 (N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra