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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:45:52 UTC

Update Date

2021-09-26 23:02:16 UTC

HMDB ID

HMDB0250669

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyclopenthiazide

Description

Cyclopenthiazide, also known as navidrex, belongs to the class of organic compounds known as 1,2,4-benzothiadiazine-1,1-dioxides. These are aromatic heterocyclic compounds containing a 1,2,4-benzothiadiazine ring system with two S=O bonds at the 1-position. Based on a literature review very few articles have been published on Cyclopenthiazide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclopenthiazide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclopenthiazide 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

HMDB0250669
     RDKit          3D
Cyclopenthiazide
 41 43  0  0  0  0  0  0  0  0999 V2000
    6.6154    0.9502   -0.6221 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379   -0.5664   -0.6861 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0612   -1.2427   -2.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986   -1.4626    0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263   -0.4627   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.7408   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    0.7248    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.4442    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389   -1.6772   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -1.6422   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193   -3.1790   -0.7542 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -0.3688    0.2214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457    0.6978   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    0.6974    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -0.5631    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527   -0.7816   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762   -1.7777   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632   -1.3272    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569   -0.3342    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    2.0030   -0.2169 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    2.2109    0.3426 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.9162    3.3311   -0.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    2.5698    1.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    1.7029   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8599    1.2161    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525    1.6469   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -2.5683   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -1.2073    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    0.4489   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    1.5419    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    0.7637    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -1.4754    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    0.1839   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   -1.1989   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1607   -1.8038   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131   -2.7851   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403   -0.8838    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4131   -2.1885    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5914    0.6803    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195   -0.4388    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    2.6888    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  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
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 10  5  1  0
 19 15  1  0
 21  7  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
M  END


  Mrv1572004221603162D          

 23 25  0  0  0  0            999 V2000
    4.4656   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    0.7145   -0.4125    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   -1.2375    0.0000 C   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
   -1.4289   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 N   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   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 14  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
 22 18  2  0  0  0  0
 22 19  2  0  0  0  0
 23 12  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250669

> <DATABASE_NAME>
hmdb

> <SMILES>
NS(=O)(=O)C1=CC2=C(NC(CC3CCCC3)NS2(=O)=O)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19)

> <INCHI_KEY>
BKYKPTRYDKTTJY-UHFFFAOYSA-N

> <FORMULA>
C13H18ClN3O4S2

> <MOLECULAR_WEIGHT>
379.87

> <EXACT_MASS>
379.0427261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83199064687094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-3-(cyclopentylmethyl)-1,1-dioxo-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.4477874240000002

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.784752572883281

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.066389873750545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5749580176465834

> <JCHEM_POLAR_SURFACE_AREA>
118.35999999999999

> <JCHEM_REFRACTIVITY>
88.97009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopenthiazide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250669
     RDKit          3D
Cyclopenthiazide
 41 43  0  0  0  0  0  0  0  0999 V2000
    6.6154    0.9502   -0.6221 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379   -0.5664   -0.6861 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0612   -1.2427   -2.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986   -1.4626    0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263   -0.4627   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.7408   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    0.7248    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.4442    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389   -1.6772   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -1.6422   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193   -3.1790   -0.7542 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -0.3688    0.2214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457    0.6978   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    0.6974    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -0.5631    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527   -0.7816   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762   -1.7777   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632   -1.3272    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569   -0.3342    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    2.0030   -0.2169 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    2.2109    0.3426 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.9162    3.3311   -0.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    2.5698    1.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    1.7029   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8599    1.2161    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525    1.6469   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -2.5683   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -1.2073    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    0.4489   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    1.5419    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    0.7637    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -1.4754    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    0.1839   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   -1.1989   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1607   -1.8038   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131   -2.7851   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403   -0.8838    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4131   -2.1885    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5914    0.6803    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195   -0.4388    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    2.6888    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  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
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 10  5  1  0
 19 15  1  0
 21  7  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       8.336  -2.622   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.106  -1.288   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.829  -2.302   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.075  -0.144   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      -2.667  -0.000   0.000  0.00  0.00          Cl+0
HETATM   15  N   UNK     0      -4.001  -3.850   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      -3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.897  -4.414   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.944  -4.440   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.390  -4.440   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0      -2.667  -3.080   0.000  0.00  0.00           S+0
HETATM   23  S   UNK     0       2.667  -3.080   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    8   13                                                       
CONECT    6    9   10                                                       
CONECT    7   11   12                                                       
CONECT    8    3    4    5                                                  
CONECT    9    6   11   14                                                  
CONECT   10    6   12   16                                                  
CONECT   11    7    9   22                                                  
CONECT   12    7   10   23                                                  
CONECT   13    5   16   17                                                  
CONECT   14    9                                                            
CONECT   15   22                                                            
CONECT   16   10   13                                                       
CONECT   17   13   23                                                       
CONECT   18   22                                                            
CONECT   19   22                                                            
CONECT   20   23                                                            
CONECT   21   23                                                            
CONECT   22   11   15   18   19                                             
CONECT   23   12   17   20   21                                             
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0250669
HETATM    1  N1  UNL     1       6.615   0.950  -0.622  1.00  0.00           N  
HETATM    2  S1  UNL     1       5.838  -0.566  -0.686  1.00  0.00           S  
HETATM    3  O1  UNL     1       6.061  -1.243  -2.028  1.00  0.00           O  
HETATM    4  O2  UNL     1       6.499  -1.463   0.338  1.00  0.00           O  
HETATM    5  C1  UNL     1       4.126  -0.463  -0.413  1.00  0.00           C  
HETATM    6  C2  UNL     1       3.468   0.741  -0.168  1.00  0.00           C  
HETATM    7  C3  UNL     1       2.139   0.725   0.032  1.00  0.00           C  
HETATM    8  C4  UNL     1       1.422  -0.444   0.001  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.039  -1.677  -0.242  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.402  -1.642  -0.445  1.00  0.00           C  
HETATM   11 CL1  UNL     1       4.219  -3.179  -0.754  1.00  0.00          CL  
HETATM   12  N2  UNL     1       0.024  -0.369   0.221  1.00  0.00           N  
HETATM   13  C7  UNL     1      -0.846   0.698  -0.130  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.118   0.697   0.731  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.909  -0.563   0.589  1.00  0.00           C  
HETATM   16  C10 UNL     1      -3.353  -0.782  -0.863  1.00  0.00           C  
HETATM   17  C11 UNL     1      -4.476  -1.778  -0.682  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.163  -1.327   0.566  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.257  -0.334   1.250  1.00  0.00           C  
HETATM   20  N3  UNL     1      -0.304   2.003  -0.217  1.00  0.00           N  
HETATM   21  S2  UNL     1       1.285   2.211   0.343  1.00  0.00           S  
HETATM   22  O3  UNL     1       1.916   3.331  -0.475  1.00  0.00           O  
HETATM   23  O4  UNL     1       1.357   2.570   1.797  1.00  0.00           O  
HETATM   24  H1  UNL     1       6.037   1.703  -1.039  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.860   1.216   0.356  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.053   1.647  -0.148  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.459  -2.568  -0.260  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.430  -1.207   0.705  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.235   0.449  -1.166  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.775   1.542   0.450  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.768   0.764   1.773  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.429  -1.475   0.941  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.744   0.184  -1.242  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.536  -1.199  -1.477  1.00  0.00           H  
HETATM   35  H12 UNL     1      -5.161  -1.804  -1.567  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.013  -2.785  -0.504  1.00  0.00           H  
HETATM   37  H14 UNL     1      -6.140  -0.884   0.291  1.00  0.00           H  
HETATM   38  H15 UNL     1      -5.413  -2.189   1.246  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.591   0.680   0.912  1.00  0.00           H  
HETATM   40  H17 UNL     1      -4.219  -0.439   2.337  1.00  0.00           H  
HETATM   41  H18 UNL     1      -0.937   2.689   0.248  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   10
CONECT    6    7   26
CONECT    7    8    8   21
CONECT    8    9   12
CONECT    9   10   10   27
CONECT   10   11
CONECT   12   13   28
CONECT   13   14   20   29
CONECT   14   15   30   31
CONECT   15   16   19   32
CONECT   16   17   33   34
CONECT   17   18   35   36
CONECT   18   19   37   38
CONECT   19   39   40
CONECT   20   21   41
CONECT   21   22   22   23   23
END

HMDB0250669
     RDKit          3D
Cyclopenthiazide
 41 43  0  0  0  0  0  0  0  0999 V2000
    6.6154    0.9502   -0.6221 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8379   -0.5664   -0.6861 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.0612   -1.2427   -2.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986   -1.4626    0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263   -0.4627   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.7408   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1394    0.7248    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.4442    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389   -1.6772   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015   -1.6422   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193   -3.1790   -0.7542 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -0.3688    0.2214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457    0.6978   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    0.6974    0.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -0.5631    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527   -0.7816   -0.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762   -1.7777   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632   -1.3272    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569   -0.3342    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    2.0030   -0.2169 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    2.2109    0.3426 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.9162    3.3311   -0.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    2.5698    1.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    1.7029   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8599    1.2161    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525    1.6469   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -2.5683   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4300   -1.2073    0.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    0.4489   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    1.5419    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    0.7637    1.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -1.4754    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    0.1839   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362   -1.1989   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1607   -1.8038   -1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131   -2.7851   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403   -0.8838    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4131   -2.1885    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5914    0.6803    0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195   -0.4388    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9370    2.6888    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  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
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 13 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 10  5  1  0
 19 15  1  0
 21  7  1  0
  1 24  1  0
  1 25  1  0
  6 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Navidrex	Kegg
Cyclomethiazide	MeSH

Chemical Formula

C₁₃H₁₈ClN₃O₄S₂

Average Molecular Weight

379.87

Monoisotopic Molecular Weight

379.0427261

IUPAC Name

6-chloro-3-(cyclopentylmethyl)-1,1-dioxo-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide

Traditional Name

cyclopenthiazide

CAS Registry Number

Not Available

SMILES

NS(=O)(=O)C1=CC2=C(NC(CC3CCCC3)NS2(=O)=O)C=C1Cl

InChI Identifier

InChI=1S/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19)

InChI Key

BKYKPTRYDKTTJY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2,4-benzothiadiazine-1,1-dioxides. These are aromatic heterocyclic compounds containing a 1,2,4-benzothiadiazine ring system with two S=O bonds at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiadiazines

Sub Class

Benzothiadiazines

Direct Parent

1,2,4-benzothiadiazine-1,1-dioxides

Alternative Parents

Substituents

1,2,4-benzothiadiazine-1,1-dioxide
Secondary aliphatic/aromatic amine
Aryl chloride
Aryl halide
Organosulfonic acid amide
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Secondary amine
Azacycle
Organic oxide
Amine
Organopnictogen compound
Organosulfur compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.88	ALOGPS
logP	1.45	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.07	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	88.97 m³·mol⁻¹	ChemAxon
Polarizability	36.83 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	175.843	30932474
DeepCCS	[M-H]-	173.182	30932474
DeepCCS	[M-2H]-	207.816	30932474
DeepCCS	[M+Na]+	183.097	30932474
AllCCS	[M+H]+	180.2	32859911
AllCCS	[M+H-H2O]+	177.6	32859911
AllCCS	[M+NH4]+	182.6	32859911
AllCCS	[M+Na]+	183.3	32859911
AllCCS	[M-H]-	174.3	32859911
AllCCS	[M+Na-2H]-	174.4	32859911
AllCCS	[M+HCOO]-	174.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclopenthiazide	NS(=O)(=O)C1=CC2=C(NC(CC3CCCC3)NS2(=O)=O)C=C1Cl	4807.5	Standard polar	33892256
Cyclopenthiazide	NS(=O)(=O)C1=CC2=C(NC(CC3CCCC3)NS2(=O)=O)C=C1Cl	3356.8	Standard non polar	33892256
Cyclopenthiazide	NS(=O)(=O)C1=CC2=C(NC(CC3CCCC3)NS2(=O)=O)C=C1Cl	3715.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclopenthiazide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(CC1CCCC1)NS2(=O)=O	3498.0	Semi standard non polar	33892256
Cyclopenthiazide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(CC1CCCC1)NS2(=O)=O	3284.8	Standard non polar	33892256
Cyclopenthiazide,1TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(CC1CCCC1)NS2(=O)=O	4648.2	Standard polar	33892256
Cyclopenthiazide,1TMS,isomer #2	C[Si](C)(C)N1C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)NC1CC1CCCC1	3436.3	Semi standard non polar	33892256
Cyclopenthiazide,1TMS,isomer #2	C[Si](C)(C)N1C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)NC1CC1CCCC1	3364.3	Standard non polar	33892256
Cyclopenthiazide,1TMS,isomer #2	C[Si](C)(C)N1C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)NC1CC1CCCC1	4849.8	Standard polar	33892256
Cyclopenthiazide,1TMS,isomer #3	C[Si](C)(C)N1C(CC2CCCC2)NC2=CC(Cl)=C(S(N)(=O)=O)C=C2S1(=O)=O	3424.3	Semi standard non polar	33892256
Cyclopenthiazide,1TMS,isomer #3	C[Si](C)(C)N1C(CC2CCCC2)NC2=CC(Cl)=C(S(N)(=O)=O)C=C2S1(=O)=O	3278.4	Standard non polar	33892256
Cyclopenthiazide,1TMS,isomer #3	C[Si](C)(C)N1C(CC2CCCC2)NC2=CC(Cl)=C(S(N)(=O)=O)C=C2S1(=O)=O	4965.4	Standard polar	33892256
Cyclopenthiazide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC2=C(C=C1Cl)NC(CC1CCCC1)NS2(=O)=O	3369.8	Semi standard non polar	33892256
Cyclopenthiazide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC2=C(C=C1Cl)NC(CC1CCCC1)NS2(=O)=O	3487.1	Standard non polar	33892256
Cyclopenthiazide,2TMS,isomer #1	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC2=C(C=C1Cl)NC(CC1CCCC1)NS2(=O)=O	4588.2	Standard polar	33892256
Cyclopenthiazide,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C)C(CC1CCCC1)NS2(=O)=O	3372.5	Semi standard non polar	33892256
Cyclopenthiazide,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C)C(CC1CCCC1)NS2(=O)=O	3474.6	Standard non polar	33892256
Cyclopenthiazide,2TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C)C(CC1CCCC1)NS2(=O)=O	4208.9	Standard polar	33892256
Cyclopenthiazide,2TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(CC1CCCC1)N([Si](C)(C)C)S2(=O)=O	3396.0	Semi standard non polar	33892256
Cyclopenthiazide,2TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(CC1CCCC1)N([Si](C)(C)C)S2(=O)=O	3410.0	Standard non polar	33892256
Cyclopenthiazide,2TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(CC1CCCC1)N([Si](C)(C)C)S2(=O)=O	4502.3	Standard polar	33892256
Cyclopenthiazide,2TMS,isomer #4	C[Si](C)(C)N1C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N([Si](C)(C)C)C1CC1CCCC1	3354.0	Semi standard non polar	33892256
Cyclopenthiazide,2TMS,isomer #4	C[Si](C)(C)N1C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N([Si](C)(C)C)C1CC1CCCC1	3420.7	Standard non polar	33892256
Cyclopenthiazide,2TMS,isomer #4	C[Si](C)(C)N1C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N([Si](C)(C)C)C1CC1CCCC1	4662.3	Standard polar	33892256
Cyclopenthiazide,3TMS,isomer #1	C[Si](C)(C)N1C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)NC1CC1CCCC1	3303.2	Semi standard non polar	33892256
Cyclopenthiazide,3TMS,isomer #1	C[Si](C)(C)N1C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)NC1CC1CCCC1	3678.5	Standard non polar	33892256
Cyclopenthiazide,3TMS,isomer #1	C[Si](C)(C)N1C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)NC1CC1CCCC1	4125.2	Standard polar	33892256
Cyclopenthiazide,3TMS,isomer #2	C[Si](C)(C)N1C(CC2CCCC2)NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	3363.3	Semi standard non polar	33892256
Cyclopenthiazide,3TMS,isomer #2	C[Si](C)(C)N1C(CC2CCCC2)NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	3627.0	Standard non polar	33892256
Cyclopenthiazide,3TMS,isomer #2	C[Si](C)(C)N1C(CC2CCCC2)NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S1(=O)=O	4438.4	Standard polar	33892256
Cyclopenthiazide,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C)C(CC1CCCC1)N([Si](C)(C)C)S2(=O)=O	3294.0	Semi standard non polar	33892256
Cyclopenthiazide,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C)C(CC1CCCC1)N([Si](C)(C)C)S2(=O)=O	3571.4	Standard non polar	33892256
Cyclopenthiazide,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C)C(CC1CCCC1)N([Si](C)(C)C)S2(=O)=O	4124.2	Standard polar	33892256
Cyclopenthiazide,4TMS,isomer #1	C[Si](C)(C)N1C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N([Si](C)(C)C)C1CC1CCCC1	3311.7	Semi standard non polar	33892256
Cyclopenthiazide,4TMS,isomer #1	C[Si](C)(C)N1C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N([Si](C)(C)C)C1CC1CCCC1	3791.8	Standard non polar	33892256
Cyclopenthiazide,4TMS,isomer #1	C[Si](C)(C)N1C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2S(=O)(=O)N([Si](C)(C)C)C1CC1CCCC1	4103.0	Standard polar	33892256
Cyclopenthiazide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(CC1CCCC1)NS2(=O)=O	3760.2	Semi standard non polar	33892256
Cyclopenthiazide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(CC1CCCC1)NS2(=O)=O	3544.4	Standard non polar	33892256
Cyclopenthiazide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(CC1CCCC1)NS2(=O)=O	4720.1	Standard polar	33892256
Cyclopenthiazide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)NC1CC1CCCC1	3706.7	Semi standard non polar	33892256
Cyclopenthiazide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)NC1CC1CCCC1	3576.5	Standard non polar	33892256
Cyclopenthiazide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)NC1CC1CCCC1	4949.3	Standard polar	33892256
Cyclopenthiazide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(CC2CCCC2)NC2=CC(Cl)=C(S(N)(=O)=O)C=C2S1(=O)=O	3668.1	Semi standard non polar	33892256
Cyclopenthiazide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(CC2CCCC2)NC2=CC(Cl)=C(S(N)(=O)=O)C=C2S1(=O)=O	3516.2	Standard non polar	33892256
Cyclopenthiazide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(CC2CCCC2)NC2=CC(Cl)=C(S(N)(=O)=O)C=C2S1(=O)=O	5081.0	Standard polar	33892256
Cyclopenthiazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC2=C(C=C1Cl)NC(CC1CCCC1)NS2(=O)=O	3903.7	Semi standard non polar	33892256
Cyclopenthiazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC2=C(C=C1Cl)NC(CC1CCCC1)NS2(=O)=O	3984.3	Standard non polar	33892256
Cyclopenthiazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC2=C(C=C1Cl)NC(CC1CCCC1)NS2(=O)=O	4643.5	Standard polar	33892256
Cyclopenthiazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C(C)(C)C)C(CC1CCCC1)NS2(=O)=O	3885.1	Semi standard non polar	33892256
Cyclopenthiazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C(C)(C)C)C(CC1CCCC1)NS2(=O)=O	3955.7	Standard non polar	33892256
Cyclopenthiazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C(C)(C)C)C(CC1CCCC1)NS2(=O)=O	4269.9	Standard polar	33892256
Cyclopenthiazide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(CC1CCCC1)N([Si](C)(C)C(C)(C)C)S2(=O)=O	3851.0	Semi standard non polar	33892256
Cyclopenthiazide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(CC1CCCC1)N([Si](C)(C)C(C)(C)C)S2(=O)=O	3923.2	Standard non polar	33892256
Cyclopenthiazide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)NC(CC1CCCC1)N([Si](C)(C)C(C)(C)C)S2(=O)=O	4575.7	Standard polar	33892256
Cyclopenthiazide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N([Si](C)(C)C(C)(C)C)C1CC1CCCC1	3853.5	Semi standard non polar	33892256
Cyclopenthiazide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N([Si](C)(C)C(C)(C)C)C1CC1CCCC1	3918.0	Standard non polar	33892256
Cyclopenthiazide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C(S(N)(=O)=O)C=C2S(=O)(=O)N([Si](C)(C)C(C)(C)C)C1CC1CCCC1	4756.5	Standard polar	33892256
Cyclopenthiazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)NC1CC1CCCC1	4062.6	Semi standard non polar	33892256
Cyclopenthiazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)NC1CC1CCCC1	4394.6	Standard non polar	33892256
Cyclopenthiazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)NC1CC1CCCC1	4211.2	Standard polar	33892256
Cyclopenthiazide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(CC2CCCC2)NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	4049.3	Semi standard non polar	33892256
Cyclopenthiazide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(CC2CCCC2)NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	4382.7	Standard non polar	33892256
Cyclopenthiazide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(CC2CCCC2)NC2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S1(=O)=O	4508.5	Standard polar	33892256
Cyclopenthiazide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C(C)(C)C)C(CC1CCCC1)N([Si](C)(C)C(C)(C)C)S2(=O)=O	3999.5	Semi standard non polar	33892256
Cyclopenthiazide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C(C)(C)C)C(CC1CCCC1)N([Si](C)(C)C(C)(C)C)S2(=O)=O	4348.9	Standard non polar	33892256
Cyclopenthiazide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC2=C(C=C1Cl)N([Si](C)(C)C(C)(C)C)C(CC1CCCC1)N([Si](C)(C)C(C)(C)C)S2(=O)=O	4259.8	Standard polar	33892256
Cyclopenthiazide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N([Si](C)(C)C(C)(C)C)C1CC1CCCC1	4222.3	Semi standard non polar	33892256
Cyclopenthiazide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N([Si](C)(C)C(C)(C)C)C1CC1CCCC1	4795.6	Standard non polar	33892256
Cyclopenthiazide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C2=CC(Cl)=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2S(=O)(=O)N([Si](C)(C)C(C)(C)C)C1CC1CCCC1	4257.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopenthiazide GC-MS (Non-derivatized) - 70eV, Positive	splash10-016r-9152000000-0b96440dbc2a698a5d4c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopenthiazide 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 - Cyclopenthiazide 10V, Positive-QTOF	splash10-001i-0009000000-92df0fde382e2ecf3df0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopenthiazide 20V, Positive-QTOF	splash10-02aj-7469000000-f6b88ad725430827975a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopenthiazide 40V, Positive-QTOF	splash10-014i-9020000000-adb115ef7be3f48cf608	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopenthiazide 10V, Negative-QTOF	splash10-004i-1049000000-9a9c976b907037a0d7cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopenthiazide 20V, Negative-QTOF	splash10-004i-9227000000-db378814f399281cf2b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopenthiazide 40V, Negative-QTOF	splash10-004i-9000000000-20a8cff787738915cd0f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopenthiazide 10V, Positive-QTOF	splash10-001i-0009000000-e2031ae91a5049156f6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopenthiazide 20V, Positive-QTOF	splash10-001i-0009000000-ad92aecf32c43581b5fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopenthiazide 40V, Positive-QTOF	splash10-0159-9273000000-1194bce5379ce968dc06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopenthiazide 10V, Negative-QTOF	splash10-004i-0009000000-51109edda8e45749d509	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopenthiazide 20V, Negative-QTOF	splash10-004i-3009000000-a494a6c7e411be2e0309	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopenthiazide 40V, Negative-QTOF	splash10-004i-9140000000-e512c88b5558b15d9d93	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

DB13532

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2801

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cyclopenthiazide

METLIN ID

Not Available

PubChem Compound

2904

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 Cyclopenthiazide (HMDB0250669)

MOL for HMDB0250669 (Cyclopenthiazide)

3D MOL for HMDB0250669 (Cyclopenthiazide)

3D SDF for HMDB0250669 (Cyclopenthiazide)

3D-SDF for HMDB0250669 (Cyclopenthiazide)

PDB for HMDB0250669 (Cyclopenthiazide)

3D PDB for HMDB0250669 (Cyclopenthiazide)

SMILES for HMDB0250669 (Cyclopenthiazide)

INCHI for HMDB0250669 (Cyclopenthiazide)

Structure for HMDB0250669 (Cyclopenthiazide)

3D Structure for HMDB0250669 (Cyclopenthiazide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra