
 CHEMBL1909718

 48 49  0  0  0  0  0  0  0  0999 V2000
   10.2595   -0.5492    3.0722 C   0  0  0  0  0
    9.5650    0.8028    2.9396 C   0  0  0  0  0
   10.4787    1.8154    2.2576 C   0  0  0  0  0
    8.0106    0.6041    2.0453 S   0  0  0  0  0
    8.2919    0.2549    0.6729 O   0  0  0  0  0
    7.0997   -0.1699    2.8611 O   0  0  0  0  0
    7.3963    2.1821    2.0886 N   0  0  0  0  0
    6.6276    2.5929    0.8904 C   0  0  0  0  0
    6.1513    4.0347    1.0655 C   0  0  0  0  0
    7.2776    5.0694    1.1866 C   0  0  0  0  0
    8.2087    5.1899   -0.0287 C   0  0  0  0  0
    7.5004    5.5018   -1.3499 C   0  0  0  0  0
    6.7202    6.7150   -1.2184 N   0  0  0  0  0
    5.6298    6.9130   -1.9862 C   0  0  0  0  0
    5.1037    6.0271   -2.7982 N   0  0  0  0  0
    3.9644    6.5298   -3.4042 C   0  0  0  0  0
    3.6415    7.8216   -3.0406 C   0  0  0  0  0
    4.7993    8.4206   -1.9285 S   0  0  0  0  0
    3.2198    5.7334   -4.3656 C   0  0  0  0  0
    3.8668    4.7359   -5.0913 C   0  0  0  0  0
    3.2676    3.9507   -6.0226 N   0  0  0  0  0
    1.9517    4.1596   -6.2308 C   0  0  0  0  0
    1.2095    5.1134   -5.5538 C   0  0  0  0  0
    1.8547    5.9108   -4.6083 C   0  0  0  0  0
    9.6134   -1.2737    3.5789 H   0  0  0  0  0
   11.1826   -0.4578    3.6538 H   0  0  0  0  0
   10.5145   -0.9640    2.0909 H   0  0  0  0  0
    9.2970    1.1630    3.9397 H   0  0  0  0  0
   10.7317    1.5037    1.2386 H   0  0  0  0  0
   11.4125    1.9324    2.8176 H   0  0  0  0  0
   10.0065    2.8007    2.1942 H   0  0  0  0  0
    6.8309    2.2725    2.9373 H   0  0  0  0  0
    5.7535    1.9405    0.7860 H   0  0  0  0  0
    7.2422    2.5050   -0.0098 H   0  0  0  0  0
    5.5330    4.0991    1.9703 H   0  0  0  0  0
    5.4930    4.2966    0.2295 H   0  0  0  0  0
    7.8888    4.8444    2.0691 H   0  0  0  0  0
    6.8216    6.0472    1.3862 H   0  0  0  0  0
    8.7891    4.2672   -0.1443 H   0  0  0  0  0
    8.9366    5.9842    0.1812 H   0  0  0  0  0
    6.8807    4.6443   -1.6371 H   0  0  0  0  0
    8.2492    5.6357   -2.1394 H   0  0  0  0  0
    7.1917    7.5264   -0.8367 H   0  0  0  0  0
    2.8232    8.4435   -3.3720 H   0  0  0  0  0
    4.9266    4.5364   -4.9475 H   0  0  0  0  0
    1.4935    3.5176   -6.9776 H   0  0  0  0  0
    0.1504    5.2311   -5.7547 H   0  0  0  0  0
    1.2759    6.6500   -4.0624 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1909718

>  <PubChem CID>
57403234

>  <Formula>
C16H24N4O2S2

>  <Molecular Weight>
368.514000

>  <IUPAC Name>
N-[5-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]pentyl]propane-2-sulfonamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)S(=O)(=O)NCCCCCNC1=NC(=CS1)C2=CN=CC=C2

>  <Isomeric SMILES>
CC(C)S(=O)(=O)NCCCCCNC1=NC(=CS1)C2=CN=CC=C2

>  <InChI Std. ID>
InChI=1S/C16H24N4O2S2/c1-13(2)24(21,22)19-10-5-3-4-9-18-16-20-15(12-23-16)14-7-6-8-17-11-14/h6-8,11-13,19H,3-5,9-10H2,1-2H3,(H,18,20)

>  <InChI Key>
AQRWIECSMCJORF-UHFFFAOYSA-N

