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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:33:37 UTC

Update Date

2021-09-26 22:58:30 UTC

HMDB ID

HMDB0248294

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-

Description

Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-, also known as AMG 517, belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetamide, n-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)- 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

  Mrv1652309112103332D          

 30 33  0  0  0  0            999 V2000
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    2.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    5.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.7271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    5.9021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    5.9021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END

HMDB0248294
     RDKit          3D
Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothi...
 43 46  0  0  0  0  0  0  0  0999 V2000
    6.7625    3.0330   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    3.0522   -1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    3.9747   -2.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    2.2038   -1.5893 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    1.0806   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    0.3398   -0.9253 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -0.6502   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -1.4764   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -1.3370   -1.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -1.8221   -1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.9784   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574   -1.4064   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -0.5007   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    0.8247    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340    1.6294    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9036    1.1479    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1094    2.0016    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2157    1.1788    0.4891 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9906    2.8585    1.3491 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2914    2.6889   -0.8825 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620   -0.1881   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9595   -0.9811   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -2.6698   -0.9021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -3.5258   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -3.0558   -1.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -2.4318    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -2.6739    1.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -1.8677    1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -0.8892    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434    0.3592    0.5795 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8756    4.1284    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3102    2.5349    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    2.7107   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    2.3494   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    0.0125   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418    1.2509    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866    2.6702    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0564   -0.5517   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817   -2.0181   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -4.5217   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850   -3.0803    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -3.4326    2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -1.9709    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 16 21  1  0
 21 22  2  0
 12 23  2  0
 23 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30  5  1  0
 29  7  1  0
 25 10  1  0
 22 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
 26 41  1  0
 27 42  1  0
 28 43  1  0
M  END

  Mrv1652309112103332D          

 30 33  0  0  0  0            999 V2000
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    2.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    5.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.7271    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    5.9021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    5.9021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248294

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1=NC2=C(OC3=NC=NC(=C3)C3=CC=C(C=C3)C(F)(F)F)C=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28)

> <INCHI_KEY>
YUTIXVXZQIQWGY-UHFFFAOYSA-N

> <FORMULA>
C20H13F3N4O2S

> <MOLECULAR_WEIGHT>
430.41

> <EXACT_MASS>
430.071131338

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
40.0110662008732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-({6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamide

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
5.117590659999999

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.831181612727319

> <JCHEM_PKA_STRONGEST_BASIC>
1.8885817411782042

> <JCHEM_POLAR_SURFACE_AREA>
77.0

> <JCHEM_REFRACTIVITY>
105.42150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-({6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248294
     RDKit          3D
Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothi...
 43 46  0  0  0  0  0  0  0  0999 V2000
    6.7625    3.0330   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    3.0522   -1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    3.9747   -2.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    2.2038   -1.5893 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    1.0806   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    0.3398   -0.9253 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -0.6502   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -1.4764   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -1.3370   -1.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -1.8221   -1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.9784   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574   -1.4064   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -0.5007   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    0.8247    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340    1.6294    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9036    1.1479    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1094    2.0016    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2157    1.1788    0.4891 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9906    2.8585    1.3491 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2914    2.6889   -0.8825 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620   -0.1881   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9595   -0.9811   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -2.6698   -0.9021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -3.5258   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -3.0558   -1.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -2.4318    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -2.6739    1.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -1.8677    1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -0.8892    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434    0.3592    0.5795 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8756    4.1284    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3102    2.5349    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    2.7107   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    2.3494   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    0.0125   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418    1.2509    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866    2.6702    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0564   -0.5517   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817   -2.0181   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -4.5217   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850   -3.0803    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -3.4326    2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -1.9709    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 16 21  1  0
 21 22  2  0
 12 23  2  0
 23 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30  5  1  0
 29  7  1  0
 25 10  1  0
 22 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
 26 41  1  0
 27 42  1  0
 28 43  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.320  -3.970   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -0.320  -1.303   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0       2.126  -2.549   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0       4.924   1.777   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.590   2.547   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.257   1.777   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.923   2.547   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.923   4.087   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.257   4.857   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590   4.087   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.257   6.397   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.923   7.167   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.923   8.707   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.257   9.477   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590   8.707   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.590   7.167   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.257  11.017   0.000  0.00  0.00           C+0
HETATM   28  F   UNK     0       2.257  12.557   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0       3.797  11.017   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0       0.717  11.017   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12    5                                                       
CONECT   14    8   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0248294
HETATM    1  C1  UNL     1       6.762   3.033  -0.061  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.935   3.052  -1.272  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.230   3.975  -2.116  1.00  0.00           O  
HETATM    4  N1  UNL     1       4.896   2.204  -1.589  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.488   1.081  -0.782  1.00  0.00           C  
HETATM    6  N2  UNL     1       3.429   0.340  -0.925  1.00  0.00           N  
HETATM    7  C4  UNL     1       3.198  -0.650  -0.115  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.060  -1.476  -0.108  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.081  -1.337  -1.060  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.211  -1.822  -1.007  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.259  -0.978  -0.581  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.557  -1.406  -0.535  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.661  -0.501  -0.213  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.511   0.825   0.118  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.634   1.629   0.306  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.904   1.148   0.174  1.00  0.00           C  
HETATM   17  C13 UNL     1      -7.109   2.002   0.319  1.00  0.00           C  
HETATM   18  F1  UNL     1      -8.216   1.179   0.489  1.00  0.00           F  
HETATM   19  F2  UNL     1      -6.991   2.858   1.349  1.00  0.00           F  
HETATM   20  F3  UNL     1      -7.291   2.689  -0.882  1.00  0.00           F  
HETATM   21  C14 UNL     1      -6.062  -0.188  -0.156  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.960  -0.981  -0.343  1.00  0.00           C  
HETATM   23  N3  UNL     1      -2.805  -2.670  -0.902  1.00  0.00           N  
HETATM   24  C16 UNL     1      -1.830  -3.526  -1.317  1.00  0.00           C  
HETATM   25  N4  UNL     1      -0.563  -3.056  -1.353  1.00  0.00           N  
HETATM   26  C17 UNL     1       1.909  -2.432   0.853  1.00  0.00           C  
HETATM   27  C18 UNL     1       2.824  -2.674   1.861  1.00  0.00           C  
HETATM   28  C19 UNL     1       3.957  -1.868   1.865  1.00  0.00           C  
HETATM   29  C20 UNL     1       4.094  -0.889   0.882  1.00  0.00           C  
HETATM   30  S1  UNL     1       5.243   0.359   0.579  1.00  0.00           S  
HETATM   31  H1  UNL     1       6.876   4.128   0.275  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.310   2.535   0.824  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.827   2.711  -0.244  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.372   2.349  -2.511  1.00  0.00           H  
HETATM   35  H5  UNL     1      -1.054   0.012  -0.278  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.542   1.251   0.230  1.00  0.00           H  
HETATM   37  H7  UNL     1      -4.487   2.670   0.563  1.00  0.00           H  
HETATM   38  H8  UNL     1      -7.056  -0.552  -0.260  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.082  -2.018  -0.607  1.00  0.00           H  
HETATM   40  H10 UNL     1      -2.137  -4.522  -1.595  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.985  -3.080   0.824  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.708  -3.433   2.596  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.735  -1.971   2.579  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    4
CONECT    4    5   34
CONECT    5    6    6   30
CONECT    6    7
CONECT    7    8    8   29
CONECT    8    9   26
CONECT    9   10
CONECT   10   11   11   25
CONECT   11   12   35
CONECT   12   13   23   23
CONECT   13   14   14   22
CONECT   14   15   36
CONECT   15   16   16   37
CONECT   16   17   21
CONECT   17   18   19   20
CONECT   21   22   22   38
CONECT   22   39
CONECT   23   24
CONECT   24   25   25   40
CONECT   26   27   27   41
CONECT   27   28   42
CONECT   28   29   29   43
CONECT   29   30
END

HMDB0248294
     RDKit          3D
Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothi...
 43 46  0  0  0  0  0  0  0  0999 V2000
    6.7625    3.0330   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    3.0522   -1.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    3.9747   -2.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    2.2038   -1.5893 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    1.0806   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    0.3398   -0.9253 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -0.6502   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599   -1.4764   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0815   -1.3370   -1.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -1.8221   -1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.9784   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574   -1.4064   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -0.5007   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    0.8247    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340    1.6294    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9036    1.1479    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1094    2.0016    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2157    1.1788    0.4891 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9906    2.8585    1.3491 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2914    2.6889   -0.8825 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0620   -0.1881   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9595   -0.9811   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -2.6698   -0.9021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -3.5258   -1.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -3.0558   -1.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9095   -2.4318    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239   -2.6739    1.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -1.8677    1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0942   -0.8892    0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434    0.3592    0.5795 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8756    4.1284    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3102    2.5349    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    2.7107   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    2.3494   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0545    0.0125   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5418    1.2509    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4866    2.6702    0.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0564   -0.5517   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0817   -2.0181   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -4.5217   -1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850   -3.0803    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -3.4326    2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351   -1.9709    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 16 21  1  0
 21 22  2  0
 12 23  2  0
 23 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30  5  1  0
 29  7  1  0
 25 10  1  0
 22 13  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
 11 35  1  0
 14 36  1  0
 15 37  1  0
 21 38  1  0
 22 39  1  0
 24 40  1  0
 26 41  1  0
 27 42  1  0
 28 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AMG 517	HMDB
N-(4-(6-(4-Trifluoromethylphenyl)pyrimidin-4-yloxy)benzothiazol-2-yl)acetamide	HMDB

Chemical Formula

C₂₀H₁₃F₃N₄O₂S

Average Molecular Weight

430.41

Monoisotopic Molecular Weight

430.071131338

IUPAC Name

N-[4-({6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamide

Traditional Name

N-[4-({6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC1=NC2=C(OC3=NC=NC(=C3)C3=CC=C(C=C3)C(F)(F)F)C=CC=C2S1

InChI Identifier

InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28)

InChI Key

YUTIXVXZQIQWGY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Phenylpyrimidines

Alternative Parents

Substituents

4-phenylpyrimidine
Diaryl ether
Trifluoromethylbenzene
N-acetylarylamine
1,3-benzothiazole
Phenol ether
N-arylamide
Monocyclic benzene moiety
Benzenoid
Azole
Heteroaromatic compound
Acetamide
Thiazole
Carboxamide group
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Alkyl fluoride
Carbonyl group
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
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)

Source

Exogenous

Exogenous (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	4.66	ALOGPS
logP	5.12	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	10.83	ChemAxon
pKa (Strongest Basic)	1.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.42 m³·mol⁻¹	ChemAxon
Polarizability	40.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	195.964	30932474
DeepCCS	[M-H]-	193.606	30932474
DeepCCS	[M-2H]-	227.239	30932474
DeepCCS	[M+Na]+	202.467	30932474
AllCCS	[M+H]+	196.1	32859911
AllCCS	[M+H-H2O]+	193.6	32859911
AllCCS	[M+NH4]+	198.4	32859911
AllCCS	[M+Na]+	199.0	32859911
AllCCS	[M-H]-	189.0	32859911
AllCCS	[M+Na-2H]-	188.3	32859911
AllCCS	[M+HCOO]-	187.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-	CC(=O)NC1=NC2=C(OC3=NC=NC(=C3)C3=CC=C(C=C3)C(F)(F)F)C=CC=C2S1	4125.7	Standard polar	33892256
Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-	CC(=O)NC1=NC2=C(OC3=NC=NC(=C3)C3=CC=C(C=C3)C(F)(F)F)C=CC=C2S1	3479.9	Standard non polar	33892256
Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-	CC(=O)NC1=NC2=C(OC3=NC=NC(=C3)C3=CC=C(C=C3)C(F)(F)F)C=CC=C2S1	3483.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-,1TMS,isomer #1	CC(=O)N(C1=NC2=C(OC3=CC(C4=CC=C(C(F)(F)F)C=C4)=NC=N3)C=CC=C2S1)[Si](C)(C)C	3130.5	Semi standard non polar	33892256
Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-,1TMS,isomer #1	CC(=O)N(C1=NC2=C(OC3=CC(C4=CC=C(C(F)(F)F)C=C4)=NC=N3)C=CC=C2S1)[Si](C)(C)C	3278.7	Standard non polar	33892256
Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-,1TMS,isomer #1	CC(=O)N(C1=NC2=C(OC3=CC(C4=CC=C(C(F)(F)F)C=C4)=NC=N3)C=CC=C2S1)[Si](C)(C)C	4076.5	Standard polar	33892256
Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-,1TBDMS,isomer #1	CC(=O)N(C1=NC2=C(OC3=CC(C4=CC=C(C(F)(F)F)C=C4)=NC=N3)C=CC=C2S1)[Si](C)(C)C(C)(C)C	3321.9	Semi standard non polar	33892256
Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-,1TBDMS,isomer #1	CC(=O)N(C1=NC2=C(OC3=CC(C4=CC=C(C(F)(F)F)C=C4)=NC=N3)C=CC=C2S1)[Si](C)(C)C(C)(C)C	3501.2	Standard non polar	33892256
Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-,1TBDMS,isomer #1	CC(=O)N(C1=NC2=C(OC3=CC(C4=CC=C(C(F)(F)F)C=C4)=NC=N3)C=CC=C2S1)[Si](C)(C)C(C)(C)C	4084.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2907300000-2967949a0b9e2ffdb64b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)- 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 - Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)- 10V, Positive-QTOF	splash10-001i-0000900000-f340cd0b0386bd1f8d8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)- 20V, Positive-QTOF	splash10-001r-0006900000-1848808d32c8f0e410dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)- 40V, Positive-QTOF	splash10-0h2v-0839200000-b951d29c67460f551921	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)- 10V, Negative-QTOF	splash10-004i-0002900000-a5b268b7d9ddca2f6086	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)- 20V, Negative-QTOF	splash10-004i-0001900000-79c260e8cc7694fec4e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)- 40V, Negative-QTOF	splash10-03di-1019000000-abf3610020c0345902c5	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

10609411

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16007367

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 Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)- (HMDB0248294)

MOL for HMDB0248294 (Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-)

3D MOL for HMDB0248294 (Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-)

3D SDF for HMDB0248294 (Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-)

3D-SDF for HMDB0248294 (Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-)

PDB for HMDB0248294 (Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-)

3D PDB for HMDB0248294 (Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-)

SMILES for HMDB0248294 (Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-)

INCHI for HMDB0248294 (Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-)

Structure for HMDB0248294 (Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-)

3D Structure for HMDB0248294 (Acetamide, N-(4-((6-(4-(trifluoromethyl)phenyl)-4-pyrimidinyl)oxy)-2-benzothiazolyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra