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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-06 23:37:17 UTC

Update Date

2021-09-26 22:50:20 UTC

HMDB ID

HMDB0242666

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol

Description

(2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review very few articles have been published on (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol 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

  Mrv1652309072101472D          

 30 33  0  0  0  0            999 V2000
   -0.5837    0.0165    0.0000 C   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
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -4.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -5.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -6.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -6.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -5.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -4.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -7.1282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -7.1282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.8414    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  2  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
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 10 21  1  0  0  0  0
  2 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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
M  END

HMDB0242666
     RDKit          3D
(2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluoro...
 55 58  0  0  0  0  0  0  0  0999 V2000
    3.1988    3.1004   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    1.7782    0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    1.0030    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584    0.0524   -0.4147 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592   -0.5379   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242   -1.5641   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778   -2.1176   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2532   -1.7098    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6197   -0.7079    1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -0.1339    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3447    1.0812    1.6384 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    1.2398    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -0.1406    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -0.9894    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -0.2773    0.4472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -1.3208    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058   -0.7499   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083   -1.8067   -0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -0.0230    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    0.4907    0.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    0.3410    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770    1.5056    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    1.4520   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7034    0.2367   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0287    0.2316   -0.7741 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9771   -0.9122   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6162   -2.0852   -0.5166 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245   -0.8533    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    0.6384   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224    1.1392   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479    3.2803   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246    3.8813    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684    3.2827   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338   -1.9453   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1660   -2.9175   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1564   -2.1695    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791   -0.3174    2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    1.9566    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -0.6617    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -0.0282    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -1.7898    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -1.5489    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279   -1.7989   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.0428    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -0.0370   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -2.5769   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282   -0.8236    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741    0.7459    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001    2.4767    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6744    2.3810   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1298   -1.8080    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    1.4999   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    0.1160   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    2.1189   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    0.3659   -1.5036 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 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
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 15 29  1  0
 29 30  1  0
 11  3  1  0
 30 12  1  0
 10  5  1  0
 28 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 22 49  1  0
 23 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
M  END

  Mrv1652309072101472D          

 30 33  0  0  0  0            999 V2000
   -0.5837    0.0165    0.0000 C   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
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -2.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -4.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -5.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -6.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -6.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -5.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -4.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -7.1282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -7.1282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.8414    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  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  2  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
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 10 21  1  0  0  0  0
  2 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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242666

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C1CCN(CC(O)COC2=CC(F)=C(F)C=C2)CC1)C1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3

> <INCHI_KEY>
OZFSWVOEXHGDES-UHFFFAOYSA-N

> <FORMULA>
C22H25F2N3O2S

> <MOLECULAR_WEIGHT>
433.52

> <EXACT_MASS>
433.163554557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.35033179727907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[(1,3-benzothiazol-2-yl)(methyl)amino]piperidin-1-yl}-3-(3,4-difluorophenoxy)propan-2-ol

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.2316902936666665

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.079070154799833

> <JCHEM_PKA_STRONGEST_BASIC>
7.857409740194562

> <JCHEM_POLAR_SURFACE_AREA>
48.83

> <JCHEM_REFRACTIVITY>
113.42920000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl}-3-(3,4-difluorophenoxy)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242666
     RDKit          3D
(2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluoro...
 55 58  0  0  0  0  0  0  0  0999 V2000
    3.1988    3.1004   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    1.7782    0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    1.0030    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584    0.0524   -0.4147 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592   -0.5379   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242   -1.5641   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778   -2.1176   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2532   -1.7098    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6197   -0.7079    1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -0.1339    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3447    1.0812    1.6384 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    1.2398    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -0.1406    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -0.9894    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -0.2773    0.4472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -1.3208    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058   -0.7499   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083   -1.8067   -0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -0.0230    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    0.4907    0.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    0.3410    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770    1.5056    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    1.4520   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7034    0.2367   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0287    0.2316   -0.7741 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9771   -0.9122   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6162   -2.0852   -0.5166 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245   -0.8533    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    0.6384   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224    1.1392   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479    3.2803   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246    3.8813    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684    3.2827   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338   -1.9453   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1660   -2.9175   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1564   -2.1695    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791   -0.3174    2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    1.9566    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -0.6617    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -0.0282    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -1.7898    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -1.5489    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279   -1.7989   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.0428    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -0.0370   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -2.5769   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282   -0.8236    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741    0.7459    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001    2.4767    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6744    2.3810   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1298   -1.8080    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    1.4999   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    0.1160   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    2.1189   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    0.3659   -1.5036 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 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
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 15 29  1  0
 29 30  1  0
 11  3  1  0
 30 12  1  0
 10  5  1  0
 28 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 22 49  1  0
 23 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
M  END

HEADER    PROTEIN                                 07-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.320  -1.303   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.320  -3.970   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.090  -5.304   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.630  -5.304   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.400  -3.970   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.400  -6.638   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.940  -6.638   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.710  -7.971   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.250  -7.971   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -8.020  -9.305   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.250 -10.639   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.020 -11.972   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.560 -11.972   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.330 -10.639   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.560  -9.305   0.000  0.00  0.00           C+0
HETATM   19  F   UNK     0     -10.330 -13.306   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0      -7.250 -13.306   0.000  0.00  0.00           F+0
HETATM   21  O   UNK     0      -5.710  -5.304   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   30  S   UNK     0       2.126  -2.549   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
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                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21   10                                                            
CONECT   22    2   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   22                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0254191
HETATM    1  C1  UNL     1       4.275  -2.795   1.407  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.491  -1.607   1.079  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.128  -0.547   0.392  1.00  0.00           C  
HETATM    4  N2  UNL     1       3.708   0.625  -0.029  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.501   1.442  -0.651  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.158   2.720  -1.144  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.103   3.476  -1.783  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.397   3.074  -1.987  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.746   1.836  -1.515  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.794   1.038  -0.854  1.00  0.00           C  
HETATM   11  S1  UNL     1       5.784  -0.510  -0.127  1.00  0.00           S  
HETATM   12  C9  UNL     1       2.125  -1.605   1.484  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.379  -2.778   0.855  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.111  -2.494   0.794  1.00  0.00           C  
HETATM   15  N3  UNL     1      -0.334  -1.505  -0.227  1.00  0.00           N  
HETATM   16  C12 UNL     1      -1.596  -0.812  -0.095  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.780  -1.714  -0.363  1.00  0.00           C  
HETATM   18  O1  UNL     1      -2.828  -2.786   0.511  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.027  -0.871  -0.107  1.00  0.00           C  
HETATM   20  O2  UNL     1      -4.047   0.249  -0.967  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.112   1.126  -0.870  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.125   0.918   0.037  1.00  0.00           C  
HETATM   23  C17 UNL     1      -7.203   1.793   0.145  1.00  0.00           C  
HETATM   24  C18 UNL     1      -7.291   2.908  -0.662  1.00  0.00           C  
HETATM   25  F1  UNL     1      -8.350   3.762  -0.551  1.00  0.00           F  
HETATM   26  C19 UNL     1      -6.277   3.118  -1.572  1.00  0.00           C  
HETATM   27  F2  UNL     1      -6.361   4.211  -2.364  1.00  0.00           F  
HETATM   28  C20 UNL     1      -5.205   2.253  -1.683  1.00  0.00           C  
HETATM   29  C21 UNL     1       0.710  -0.469  -0.204  1.00  0.00           C  
HETATM   30  C22 UNL     1       1.328  -0.386   1.181  1.00  0.00           C  
HETATM   31  H1  UNL     1       5.358  -2.599   1.378  1.00  0.00           H  
HETATM   32  H2  UNL     1       4.076  -3.618   0.691  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.014  -3.165   2.426  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.140   3.113  -1.019  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.765   4.458  -2.140  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.096   3.694  -2.488  1.00  0.00           H  
HETATM   37  H7  UNL     1       7.723   1.405  -1.609  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.132  -1.749   2.604  1.00  0.00           H  
HETATM   39  H9  UNL     1       1.782  -3.070  -0.120  1.00  0.00           H  
HETATM   40  H10 UNL     1       1.500  -3.649   1.553  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.586  -3.446   0.451  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.435  -2.194   1.793  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.608  -0.024  -0.879  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.731  -0.317   0.866  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.844  -2.034  -1.424  1.00  0.00           H  
HETATM   46  H16 UNL     1      -3.082  -2.447   1.399  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.887  -1.542  -0.236  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.986  -0.515   0.957  1.00  0.00           H  
HETATM   49  H19 UNL     1      -6.095   0.049   0.694  1.00  0.00           H  
HETATM   50  H20 UNL     1      -8.008   1.629   0.865  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.407   2.396  -2.381  1.00  0.00           H  
HETATM   52  H22 UNL     1       0.317   0.526  -0.467  1.00  0.00           H  
HETATM   53  H23 UNL     1       1.489  -0.774  -0.913  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.810   0.576   1.291  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.485  -0.376   1.944  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   12
CONECT    3    4    4   11
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   34
CONECT    7    8    8   35
CONECT    8    9   36
CONECT    9   10   10   37
CONECT   10   11
CONECT   12   13   30   38
CONECT   13   14   39   40
CONECT   14   15   41   42
CONECT   15   16   29
CONECT   16   17   43   44
CONECT   17   18   19   45
CONECT   18   46
CONECT   19   20   47   48
CONECT   20   21
CONECT   21   22   22   28
CONECT   22   23   49
CONECT   23   24   24   50
CONECT   24   25   26
CONECT   26   27   28   28
CONECT   28   51
CONECT   29   30   52   53
CONECT   30   54   55
END

HMDB0242666
     RDKit          3D
(2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluoro...
 55 58  0  0  0  0  0  0  0  0999 V2000
    3.1988    3.1004   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    1.7782    0.0998 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    1.0030    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584    0.0524   -0.4147 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592   -0.5379   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242   -1.5641   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778   -2.1176   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2532   -1.7098    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6197   -0.7079    1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -0.1339    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3447    1.0812    1.6384 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    1.2398    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8154   -0.1406    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -0.9894    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -0.2773    0.4472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5608   -1.3208    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058   -0.7499   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083   -1.8067   -0.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -0.0230    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216    0.4907    0.5946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    0.3410    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770    1.5056    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    1.4520   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7034    0.2367   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0287    0.2316   -0.7741 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9771   -0.9122   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6162   -2.0852   -0.5166 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245   -0.8533    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    0.6384   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224    1.1392   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479    3.2803   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246    3.8813    0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684    3.2827   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338   -1.9453   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1660   -2.9175   -0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1564   -2.1695    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791   -0.3174    2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    1.9566    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -0.6617    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593   -0.0282    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -1.7898    0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -1.5489    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279   -1.7989   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.0428    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   -0.0370   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932   -2.5769   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282   -0.8236    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741    0.7459    1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3001    2.4767    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6744    2.3810   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1298   -1.8080    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1600    1.4999   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    0.1160   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    2.1189   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    0.3659   -1.5036 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 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
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 15 29  1  0
 29 30  1  0
 11  3  1  0
 30 12  1  0
 10  5  1  0
 28 21  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 22 49  1  0
 23 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₅F₂N₃O₂S

Average Molecular Weight

433.52

Monoisotopic Molecular Weight

433.163554557

IUPAC Name

1-{4-[(1,3-benzothiazol-2-yl)(methyl)amino]piperidin-1-yl}-3-(3,4-difluorophenoxy)propan-2-ol

Traditional Name

1-{4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl}-3-(3,4-difluorophenoxy)propan-2-ol

CAS Registry Number

Not Available

SMILES

CN(C1CCN(CC(O)COC2=CC(F)=C(F)C=C2)CC1)C1=NC2=CC=CC=C2S1

InChI Identifier

InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3

InChI Key

OZFSWVOEXHGDES-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

1,3-benzothiazole
Phenoxy compound
Phenol ether
Dialkylarylamine
Alkyl aryl ether
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Piperidine
Benzenoid
1,3-thiazol-2-amine
Thiazole
Heteroaromatic compound
Azole
1,2-aminoalcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Azacycle
Ether
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
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	4.56	ALOGPS
logP	4.23	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.08	ChemAxon
pKa (Strongest Basic)	7.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	48.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	113.43 m³·mol⁻¹	ChemAxon
Polarizability	44.35 Å³	ChemAxon
Number of Rings	4	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]+	193.11	30932474
DeepCCS	[M-H]-	190.752	30932474
DeepCCS	[M-2H]-	225.031	30932474
DeepCCS	[M+Na]+	200.768	30932474
AllCCS	[M+H]+	202.7	32859911
AllCCS	[M+H-H2O]+	200.5	32859911
AllCCS	[M+NH4]+	204.7	32859911
AllCCS	[M+Na]+	205.2	32859911
AllCCS	[M-H]-	194.8	32859911
AllCCS	[M+Na-2H]-	194.9	32859911
AllCCS	[M+HCOO]-	195.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol,1TMS,isomer #1	CN(C1=NC2=CC=CC=C2S1)C1CCN(CC(COC2=CC=C(F)C(F)=C2)O[Si](C)(C)C)CC1	3373.7	Semi standard non polar	33892256
(2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol,1TMS,isomer #1	CN(C1=NC2=CC=CC=C2S1)C1CCN(CC(COC2=CC=C(F)C(F)=C2)O[Si](C)(C)C)CC1	2976.6	Standard non polar	33892256
(2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol,1TMS,isomer #1	CN(C1=NC2=CC=CC=C2S1)C1CCN(CC(COC2=CC=C(F)C(F)=C2)O[Si](C)(C)C)CC1	4294.1	Standard polar	33892256
(2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol,1TBDMS,isomer #1	CN(C1=NC2=CC=CC=C2S1)C1CCN(CC(COC2=CC=C(F)C(F)=C2)O[Si](C)(C)C(C)(C)C)CC1	3583.2	Semi standard non polar	33892256
(2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol,1TBDMS,isomer #1	CN(C1=NC2=CC=CC=C2S1)C1CCN(CC(COC2=CC=C(F)C(F)=C2)O[Si](C)(C)C(C)(C)C)CC1	3171.0	Standard non polar	33892256
(2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol,1TBDMS,isomer #1	CN(C1=NC2=CC=CC=C2S1)C1CCN(CC(COC2=CC=C(F)C(F)=C2)O[Si](C)(C)C(C)(C)C)CC1	4333.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ec-0690100000-26f512f8a9a4fba32cd0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol 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 - (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol 10V, Positive-QTOF	splash10-001i-0012900000-447bbf072026488513aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol 20V, Positive-QTOF	splash10-00lr-0324900000-b7dfda9acb7c81c3cc6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol 40V, Positive-QTOF	splash10-016r-0931000000-49816d6de47037a43b17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol 10V, Negative-QTOF	splash10-0f89-0016900000-64ffef975e93f9354640	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol 20V, Negative-QTOF	splash10-004i-1902100000-c9ac0ea8142af6453f10	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol 40V, Negative-QTOF	splash10-0fc0-2900000000-295df8d0de21ab4733b2	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

8108209

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9932580

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 (2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol (HMDB0242666)

MOL for HMDB0242666 ((2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol)

3D MOL for HMDB0242666 ((2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol)

3D SDF for HMDB0242666 ((2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol)

3D-SDF for HMDB0242666 ((2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol)

PDB for HMDB0242666 ((2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol)

3D PDB for HMDB0242666 ((2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol)

SMILES for HMDB0242666 ((2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol)

INCHI for HMDB0242666 ((2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol)

Structure for HMDB0242666 ((2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol)

3D Structure for HMDB0242666 ((2R)-1-[4-[1,3-Benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra