NP-MRD: Showing NP-Card for n-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanimidic acid (NP0318270)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 18:40:02 UTC

Updated at

2022-09-11 18:40:02 UTC

NP-MRD ID

NP0318270

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanimidic acid

Description

N-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanimidic acid belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. N-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171523342D          

 30 31  0  0  0  0            999 V2000
   -0.0000   -0.8250    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
    0.7145    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
    0.0000    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 N   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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   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
    2.1434    0.4125    0.0000 N   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
    2.8579   -0.8250    0.0000 O   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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 66 67  0  0  0  0  0  0  0  0999 V2000
   -3.8705    4.1882   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    2.9545   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8108    1.8492   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1275    0.7187    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7497   -0.4053   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8584   -0.2011   -1.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4989   -1.2166   -2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0608   -2.5156   -2.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9751   -2.7454   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5000   -4.0449   -1.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3170   -1.7090   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -1.9914    0.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -1.9425   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -1.6507   -1.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199   -2.2411    0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -2.0301   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301   -0.6439   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   -0.4969   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -0.8738   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -0.7058   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593   -1.0754   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066   -0.2610    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702    1.2098    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3605    1.5445   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    1.1816    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    1.7926    1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500    1.4464    3.1907 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8421    0.7205    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    1.8258    1.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618    2.9111    1.2235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325    4.8019   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    3.9484   -1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7975    4.7986   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0132    1.9084   -1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1981    0.8157   -1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3683   -1.0187   -2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5660   -3.3050   -2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030   -4.2371   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399   -2.2425    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -1.7122    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -3.3456    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -2.6893   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -2.3564    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -0.3026   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811    0.0513    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -1.0224   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    0.5970   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -0.3269    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318   -1.9631   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184    0.3180   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727   -1.3915   -1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8062   -1.1038   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832   -2.1362    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168   -0.4004    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -0.6851    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135    1.7484    1.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143    1.5825    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    2.6759   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2374    1.2071   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4473    1.5170   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    0.0716    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1783    1.3942    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2979    2.8919    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890    2.6058    3.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0612   -0.1166    2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233    1.8295    3.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 28  2  0
 28 29  1  0
 29 30  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 30  2  1  0
 11  5  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
 28 65  1  0
 29 66  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
M  END


  Mrv1533004171523342D          

 30 31  0  0  0  0            999 V2000
   -0.0000   -0.8250    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
    0.7145    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
    0.0000    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 N   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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   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
    2.1434    0.4125    0.0000 N   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
    2.8579   -0.8250    0.0000 O   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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318270

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=CC=N1)C1=CC=CC(O)=C1NC(=O)CCCCCCCCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C25H36N2O2S/c1-20-19-21(16-17-26-20)22-13-12-14-23(28)25(22)27-24(29)15-10-8-6-4-2-3-5-7-9-11-18-30/h12-14,16-17,19,28,30H,2-11,15,18H2,1H3,(H,27,29)

> <INCHI_KEY>
LWLWJXUSPCIEFG-UHFFFAOYSA-N

> <FORMULA>
C25H36N2O2S

> <MOLECULAR_WEIGHT>
428.64

> <EXACT_MASS>
428.249749581

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.557596198888696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanamide

> <ALOGPS_LOGP>
6.93

> <JCHEM_LOGP>
6.429227242

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.21290127669614

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.6400979552094

> <JCHEM_PKA_STRONGEST_BASIC>
5.424990187159159

> <JCHEM_POLAR_SURFACE_AREA>
62.220000000000006

> <JCHEM_REFRACTIVITY>
129.0669

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.334   0.770   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       4.001   0.770   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   30  S   UNK     0      22.673   0.770   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    4    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Value	Source
N-[2-Hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanimidate	Generator
N-[2-Hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulphanyltridecanimidate	Generator
N-[2-Hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulphanyltridecanimidic acid	Generator

Chemical Formula

C₂₅H₃₆N₂O₂S

Average Mass

428.6400 Da

Monoisotopic Mass

428.24975 Da

IUPAC Name

N-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanamide

Traditional Name

N-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanamide

CAS Registry Number

Not Available

SMILES

CC1=CC(=CC=N1)C1=CC=CC(O)=C1NC(=O)CCCCCCCCCCCCS

InChI Identifier

InChI=1S/C25H36N2O2S/c1-20-19-21(16-17-26-20)22-13-12-14-23(28)25(22)27-24(29)15-10-8-6-4-2-3-5-7-9-11-18-30/h12-14,16-17,19,28,30H,2-11,15,18H2,1H3,(H,27,29)

InChI Key

LWLWJXUSPCIEFG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

4-phenylpyridine
Anilide
N-arylamide
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Methylpyridine
Monocyclic benzene moiety
Fatty amide
Benzenoid
Fatty acyl
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Alkylthiol
Carboxylic acid derivative
Azacycle
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	6.93	ALOGPS
logP	6.43	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	8.64	ChemAxon
pKa (Strongest Basic)	5.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	62.22 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	129.07 m³·mol⁻¹	ChemAxon
Polarizability	51.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

10252005

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanimidic acid (NP0318270)

MOL for NP0318270 (n-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanimidic acid)

3D MOL for NP0318270 (n-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanimidic acid)

3D SDF for NP0318270 (n-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanimidic acid)

3D-SDF for NP0318270 (n-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanimidic acid)

PDB for NP0318270 (n-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanimidic acid)

3D PDB for NP0318270 (n-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanimidic acid)

SMILES for NP0318270 (n-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanimidic acid)

INCHI for NP0318270 (n-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanimidic acid)

Structure for NP0318270 (n-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanimidic acid)

3D Structure for NP0318270 (n-[2-hydroxy-6-(2-methylpyridin-4-yl)phenyl]-13-sulfanyltridecanimidic acid)