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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:37:23 UTC

Update Date

2021-09-26 23:08:18 UTC

HMDB ID

HMDB0254359

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole

Description

MBX-2982 belongs to the class of organic compounds known as phenyltetrazoles and derivatives. Phenyltetrazoles and derivatives are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group. MBX-2982 is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-((4-(1h-tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole 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


  Mrv1652310211600022D          

 32 36  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -4.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -5.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -6.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -6.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115   -6.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1665   -7.7801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -8.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -7.7801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 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
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
M  END

HMDB0254359
     RDKit          3D
4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin...
 56 60  0  0  0  0  0  0  0  0999 V2000
   -8.2296    2.5984   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9224    1.1685   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067    0.8081   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1768    0.2780    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078   -0.0437    0.7693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952    0.1053   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622   -0.2569    0.2126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -0.1108   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260    0.2130    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -0.9659    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -1.9149    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -2.2506    0.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -3.0843   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -3.5074   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521   -2.7065    0.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -1.3636    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428   -0.7673   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    0.6060   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    1.3756    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    2.7707   -0.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637    3.6402    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    4.8616    0.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522    4.7383   -0.9368 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    3.4727   -1.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274    0.7384    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538   -0.6169    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -3.5931   -1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -2.8218   -1.2515 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -1.6764    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854   -0.8022    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    0.6297   -1.3160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4914    0.9756   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5082    2.9276    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2507    2.6834   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0959    3.2783   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1642    0.9724   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5658    0.4826   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9486    0.1291    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    0.6577   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432   -1.0767   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    1.1037    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469    0.4504   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243   -0.6064    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -3.4505   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -4.5573    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -1.3099   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506    1.0764   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9404    3.3804    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285    1.3490    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -1.1289    2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -4.3107   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -2.5157    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -2.0470    2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.4363    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549    0.0575    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    1.3931   -2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 25  1  0
 25 26  2  0
 13 27  2  0
 27 28  1  0
 10 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 30  7  1  0
 28 11  1  0
 26 16  1  0
 24 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  4 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 14 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
 32 56  1  0
M  END


  Mrv1652310211600022D          

 32 36  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -4.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -5.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -6.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -6.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115   -6.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1665   -7.7801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -8.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -7.7801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 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
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254359

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CN=C(N=C1)N1CCC(CC1)C1=NC(COC2=CC=C(C=C2)N2C=NN=N2)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3

> <INCHI_KEY>
NFTMKHWBOINJGM-UHFFFAOYSA-N

> <FORMULA>
C22H24N8OS

> <MOLECULAR_WEIGHT>
448.55

> <EXACT_MASS>
448.179378599

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
48.64567964287748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-2-[4-(4-{[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]methyl}-1,3-thiazol-2-yl)piperidin-1-yl]pyrimidine

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.5318131573333336

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.086066475472924

> <JCHEM_POLAR_SURFACE_AREA>
94.74000000000001

> <JCHEM_REFRACTIVITY>
125.6729

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-2-(4-{4-[4-(1,2,3,4-tetrazol-1-yl)phenoxymethyl]-1,3-thiazol-2-yl}piperidin-1-yl)pyrimidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254359
     RDKit          3D
4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin...
 56 60  0  0  0  0  0  0  0  0999 V2000
   -8.2296    2.5984   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9224    1.1685   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067    0.8081   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1768    0.2780    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078   -0.0437    0.7693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952    0.1053   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622   -0.2569    0.2126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -0.1108   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260    0.2130    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -0.9659    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -1.9149    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -2.2506    0.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -3.0843   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -3.5074   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521   -2.7065    0.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -1.3636    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428   -0.7673   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    0.6060   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    1.3756    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    2.7707   -0.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637    3.6402    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    4.8616    0.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522    4.7383   -0.9368 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    3.4727   -1.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274    0.7384    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538   -0.6169    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -3.5931   -1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -2.8218   -1.2515 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -1.6764    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854   -0.8022    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    0.6297   -1.3160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4914    0.9756   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5082    2.9276    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2507    2.6834   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0959    3.2783   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1642    0.9724   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5658    0.4826   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9486    0.1291    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    0.6577   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432   -1.0767   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    1.1037    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469    0.4504   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243   -0.6064    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -3.4505   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -4.5573    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -1.3099   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506    1.0764   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9404    3.3804    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285    1.3490    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -1.1289    2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -4.3107   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -2.5157    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -2.0470    2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.4363    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549    0.0575    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    1.3931   -2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 25  1  0
 25 26  2  0
 13 27  2  0
 27 28  1  0
 10 29  1  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 30  7  1  0
 28 11  1  0
 26 16  1  0
 24 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  4 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 14 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
 32 56  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.913  -5.525   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.437  -6.990   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.897  -6.990   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0       1.421  -5.525   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0       4.343  -8.236   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.874  -8.075   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.779  -9.321   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.311  -9.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.216 -10.406   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.590 -11.812   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.058 -11.973   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.153 -10.727   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       9.495 -13.058   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      11.035 -13.058   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      11.511 -14.523   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      10.265 -15.428   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       9.019 -14.523   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   15                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0254359
HETATM    1  C1  UNL     1      -8.230   2.598  -0.578  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.922   1.169  -0.971  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.507   0.808  -0.699  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.177   0.278   0.530  1.00  0.00           C  
HETATM    5  N1  UNL     1      -4.908  -0.044   0.769  1.00  0.00           N  
HETATM    6  C5  UNL     1      -3.895   0.105  -0.101  1.00  0.00           C  
HETATM    7  N2  UNL     1      -2.562  -0.257   0.213  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.461  -0.111  -0.708  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.226   0.213   0.105  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.165  -0.966   0.962  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.997  -1.915   0.140  1.00  0.00           C  
HETATM   12  N3  UNL     1       2.259  -2.251   0.348  1.00  0.00           N  
HETATM   13  C10 UNL     1       2.849  -3.084  -0.444  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.294  -3.507  -0.257  1.00  0.00           C  
HETATM   15  O1  UNL     1       4.952  -2.707   0.680  1.00  0.00           O  
HETATM   16  C12 UNL     1       5.111  -1.364   0.475  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.643  -0.767  -0.662  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.830   0.606  -0.820  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.466   1.376   0.124  1.00  0.00           C  
HETATM   20  N4  UNL     1       5.642   2.771  -0.066  1.00  0.00           N  
HETATM   21  C16 UNL     1       6.364   3.640   0.661  1.00  0.00           C  
HETATM   22  N5  UNL     1       6.237   4.862   0.107  1.00  0.00           N  
HETATM   23  N6  UNL     1       5.452   4.738  -0.937  1.00  0.00           N  
HETATM   24  N7  UNL     1       5.096   3.473  -1.036  1.00  0.00           N  
HETATM   25  C17 UNL     1       5.927   0.738   1.262  1.00  0.00           C  
HETATM   26  C18 UNL     1       5.754  -0.617   1.440  1.00  0.00           C  
HETATM   27  C19 UNL     1       2.116  -3.593  -1.490  1.00  0.00           C  
HETATM   28  S1  UNL     1       0.609  -2.822  -1.252  1.00  0.00           S  
HETATM   29  C20 UNL     1      -1.049  -1.676   1.478  1.00  0.00           C  
HETATM   30  C21 UNL     1      -2.285  -0.802   1.521  1.00  0.00           C  
HETATM   31  N8  UNL     1      -4.224   0.630  -1.316  1.00  0.00           N  
HETATM   32  C22 UNL     1      -5.491   0.976  -1.619  1.00  0.00           C  
HETATM   33  H1  UNL     1      -7.508   2.928   0.199  1.00  0.00           H  
HETATM   34  H2  UNL     1      -9.251   2.683  -0.166  1.00  0.00           H  
HETATM   35  H3  UNL     1      -8.096   3.278  -1.443  1.00  0.00           H  
HETATM   36  H4  UNL     1      -8.164   0.972  -2.041  1.00  0.00           H  
HETATM   37  H5  UNL     1      -8.566   0.483  -0.362  1.00  0.00           H  
HETATM   38  H6  UNL     1      -6.949   0.129   1.286  1.00  0.00           H  
HETATM   39  H7  UNL     1      -1.661   0.658  -1.479  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.243  -1.077  -1.241  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.474   1.104   0.717  1.00  0.00           H  
HETATM   42  H10 UNL     1       0.647   0.450  -0.557  1.00  0.00           H  
HETATM   43  H11 UNL     1       0.824  -0.606   1.798  1.00  0.00           H  
HETATM   44  H12 UNL     1       4.820  -3.450  -1.228  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.345  -4.557   0.074  1.00  0.00           H  
HETATM   46  H14 UNL     1       4.132  -1.310  -1.469  1.00  0.00           H  
HETATM   47  H15 UNL     1       4.451   1.076  -1.735  1.00  0.00           H  
HETATM   48  H16 UNL     1       6.940   3.380   1.538  1.00  0.00           H  
HETATM   49  H17 UNL     1       6.429   1.349   2.003  1.00  0.00           H  
HETATM   50  H18 UNL     1       6.118  -1.129   2.342  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.452  -4.311  -2.260  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.264  -2.516   0.781  1.00  0.00           H  
HETATM   53  H21 UNL     1      -0.868  -2.047   2.497  1.00  0.00           H  
HETATM   54  H22 UNL     1      -3.109  -1.436   1.904  1.00  0.00           H  
HETATM   55  H23 UNL     1      -2.055   0.058   2.188  1.00  0.00           H  
HETATM   56  H24 UNL     1      -5.776   1.393  -2.576  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4    4   32
CONECT    4    5   38
CONECT    5    6    6
CONECT    6    7   31
CONECT    7    8   30
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   29   43
CONECT   11   12   12   28
CONECT   12   13
CONECT   13   14   27   27
CONECT   14   15   44   45
CONECT   15   16
CONECT   16   17   17   26
CONECT   17   18   46
CONECT   18   19   19   47
CONECT   19   20   25
CONECT   20   21   24
CONECT   21   22   22   48
CONECT   22   23
CONECT   23   24   24
CONECT   25   26   26   49
CONECT   26   50
CONECT   27   28   51
CONECT   29   30   52   53
CONECT   30   54   55
CONECT   31   32   32
CONECT   32   56
END

HMDB0254359
     RDKit          3D
4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin...
 56 60  0  0  0  0  0  0  0  0999 V2000
   -8.2296    2.5984   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9224    1.1685   -0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067    0.8081   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1768    0.2780    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078   -0.0437    0.7693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952    0.1053   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622   -0.2569    0.2126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -0.1108   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260    0.2130    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -0.9659    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -1.9149    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586   -2.2506    0.3478 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8493   -3.0843   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -3.5074   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521   -2.7065    0.6798 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -1.3636    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428   -0.7673   -0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    0.6060   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    1.3756    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    2.7707   -0.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3637    3.6402    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    4.8616    0.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522    4.7383   -0.9368 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    3.4727   -1.0364 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274    0.7384    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538   -0.6169    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -3.5931   -1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089   -2.8218   -1.2515 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -1.6764    1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854   -0.8022    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237    0.6297   -1.3160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4914    0.9756   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5082    2.9276    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2507    2.6834   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0959    3.2783   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1642    0.9724   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5658    0.4826   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9486    0.1291    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6615    0.6577   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432   -1.0767   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    1.1037    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469    0.4504   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243   -0.6064    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198   -3.4505   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -4.5573    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -1.3099   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506    1.0764   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9404    3.3804    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4285    1.3490    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -1.1289    2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -4.3107   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636   -2.5157    0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -2.0470    2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1094   -1.4363    1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549    0.0575    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    1.3931   -2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 25  1  0
 25 26  2  0
 13 27  2  0
 27 28  1  0
 10 29  1  0
 29 30  1  0
  6 31  1  0
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 32  3  1  0
 30  7  1  0
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 26 16  1  0
 24 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  4 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 14 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 21 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
 32 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄N₈OS

Average Molecular Weight

448.55

Monoisotopic Molecular Weight

448.179378599

IUPAC Name

5-ethyl-2-[4-(4-{[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]methyl}-1,3-thiazol-2-yl)piperidin-1-yl]pyrimidine

Traditional Name

5-ethyl-2-(4-{4-[4-(1,2,3,4-tetrazol-1-yl)phenoxymethyl]-1,3-thiazol-2-yl}piperidin-1-yl)pyrimidine

CAS Registry Number

Not Available

SMILES

CCC1=CN=C(N=C1)N1CCC(CC1)C1=NC(COC2=CC=C(C=C2)N2C=NN=N2)=CS1

InChI Identifier

InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3

InChI Key

NFTMKHWBOINJGM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyltetrazoles and derivatives. Phenyltetrazoles and derivatives are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Tetrazoles

Direct Parent

Phenyltetrazoles and derivatives

Alternative Parents

Substituents

Phenyltetrazole
Phenoxy compound
Phenol ether
Dialkylarylamine
2,4-disubstituted 1,3-thiazole
Alkyl aryl ether
Aminopyrimidine
Monocyclic benzene moiety
Piperidine
Pyrimidine
Benzenoid
Heteroaromatic compound
Thiazole
Azacycle
Ether
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.45	ALOGPS
logP	3.53	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	3.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	94.74 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	125.67 m³·mol⁻¹	ChemAxon
Polarizability	48.65 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.434	30932474
DeepCCS	[M-H]-	199.076	30932474
DeepCCS	[M-2H]-	232.858	30932474
DeepCCS	[M+Na]+	208.298	30932474
AllCCS	[M+H]+	207.9	32859911
AllCCS	[M+H-H2O]+	205.9	32859911
AllCCS	[M+NH4]+	209.7	32859911
AllCCS	[M+Na]+	210.2	32859911
AllCCS	[M-H]-	195.7	32859911
AllCCS	[M+Na-2H]-	196.2	32859911
AllCCS	[M+HCOO]-	196.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole	CCC1=CN=C(N=C1)N1CCC(CC1)C1=NC(COC2=CC=C(C=C2)N2C=NN=N2)=CS1	4551.4	Standard polar	33892256
4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole	CCC1=CN=C(N=C1)N1CCC(CC1)C1=NC(COC2=CC=C(C=C2)N2C=NN=N2)=CS1	3929.9	Standard non polar	33892256
4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole	CCC1=CN=C(N=C1)N1CCC(CC1)C1=NC(COC2=CC=C(C=C2)N2C=NN=N2)=CS1	4477.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-059i-0363900000-d8fe004126de2926d58d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole 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 - 4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole 10V, Positive-QTOF	splash10-0002-3120900000-13d3c6ea1356f731ddfe	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole 20V, Positive-QTOF	splash10-000i-2395600000-ce8ecc39886193a36c8d	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole 40V, Positive-QTOF	splash10-004i-9410000000-36e8f889260dc53bbbbc	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole 10V, Negative-QTOF	splash10-0002-2210900000-e9951f1c33448e599327	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole 20V, Negative-QTOF	splash10-03di-1911400000-a522eebddce1d9cded2d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole 40V, Negative-QTOF	splash10-044i-3920000000-19715b61e29e28a5e768	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole 10V, Positive-QTOF	splash10-0002-0000900000-4a515b3e74fa2e81818c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole 20V, Positive-QTOF	splash10-0002-0000900000-d1bc3bd4f13efb131fa2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole 40V, Positive-QTOF	splash10-006y-1434900000-e3dd56afd6c59987137f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole 10V, Negative-QTOF	splash10-0002-0000900000-294821e1f72647a741f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole 20V, Negative-QTOF	splash10-0002-0003900000-6a6bbc866345d66d91e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole 40V, Negative-QTOF	splash10-03di-1900200000-76ccff2137c4fa9f5df3	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

DB12345

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25025505

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 4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole (HMDB0254359)

MOL for HMDB0254359 (4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole)

3D MOL for HMDB0254359 (4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole)

3D SDF for HMDB0254359 (4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole)

3D-SDF for HMDB0254359 (4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole)

PDB for HMDB0254359 (4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole)

3D PDB for HMDB0254359 (4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole)

SMILES for HMDB0254359 (4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole)

INCHI for HMDB0254359 (4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole)

Structure for HMDB0254359 (4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole)

3D Structure for HMDB0254359 (4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra