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Showing NP-Card for 2-Octyl-4-propylthiazole (NP0335909)

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Record Information
Version2.0
Created at2024-09-11 03:49:10 UTC
Updated at2024-09-11 03:49:11 UTC
NP-MRD IDNP0335909
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Octyl-4-propylthiazole
Description2-Octyl-4-propylthiazole belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. 2-Octyl-4-propylthiazole is a strong basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335909 (2-Octyl-4-propylthiazole)


  Mrv0541 05061311382D          

 16 16  0  0  0  0            999 V2000
   -0.5662    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    4.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7607    4.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    5.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    5.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    5.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    4.8247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
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3D MOL for NP0335909 (2-Octyl-4-propylthiazole)

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3D SDF for NP0335909 (2-Octyl-4-propylthiazole)

  Mrv0541 05061311382D          

 16 16  0  0  0  0            999 V2000
   -0.5662    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    4.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7607    4.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    5.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    5.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    5.9808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    4.8247    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335909

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC1=NC(CCC)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NS/c1-3-5-6-7-8-9-11-14-15-13(10-4-2)12-16-14/h12H,3-11H2,1-2H3

> <INCHI_KEY>
CPGDWBVMCYVDOC-UHFFFAOYSA-N

> <FORMULA>
C14H25NS

> <MOLECULAR_WEIGHT>
239.42

> <EXACT_MASS>
239.170770495

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.874010572154123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-octyl-4-propyl-1,3-thiazole

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
5.399525844999999

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.225956204738018

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
71.75939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-octyl-4-propyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335909 (2-Octyl-4-propylthiazole)
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PDB for NP0335909 (2-Octyl-4-propylthiazole)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.057  10.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.018   9.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.277  11.308   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.487   8.935   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.611  10.538   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.944  11.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.278  10.538   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.612  11.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.945  10.538   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.581  10.181   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.279  11.308   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.280   8.686   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.050  10.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.613  10.538   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      11.019  11.164   0.000  0.00  0.00           N+0
HETATM   16  S   UNK     0       9.773   9.006   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10    4   13                                                       
CONECT   11    9   14                                                       
CONECT   12   13   16                                                       
CONECT   13   10   12   15                                                  
CONECT   14   11   15   16                                                  
CONECT   15   13   14                                                       
CONECT   16   12   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

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3D PDB for NP0335909 (2-Octyl-4-propylthiazole)
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SMILES for NP0335909 (2-Octyl-4-propylthiazole)
CCCCCCCCC1=NC(CCC)=CS1
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INCHI for NP0335909 (2-Octyl-4-propylthiazole)
InChI=1S/C14H25NS/c1-3-5-6-7-8-9-11-14-15-13(10-4-2)12-16-14/h12H,3-11H2,1-2H3
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SynonymsNot Available
Chemical FormulaC14H25NS
Average Mass239.4200 Da
Monoisotopic Mass239.17077 Da
IUPAC Name2-octyl-4-propyl-1,3-thiazole
Traditional Name2-octyl-4-propyl-1,3-thiazole
CAS Registry NumberNot Available
SMILES
CCCCCCCCC1=NC(CCC)=CS1
InChI Identifier
InChI=1S/C14H25NS/c1-3-5-6-7-8-9-11-14-15-13(10-4-2)12-16-14/h12H,3-11H2,1-2H3
InChI KeyCPGDWBVMCYVDOC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassThiazoles  
Direct Parent2,4-disubstituted thiazoles  
Alternative Parents
Substituents
  • 2,4-disubstituted 1,3-thiazole
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.26ALOGPS
logP5.4ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)3.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity71.76 m³·mol⁻¹ChemAxon
Polarizability30.87 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040114  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019801  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86124626  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available