Np mrd loader

Showing NP-Card for 2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole (NP0337826)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 12:38:10 UTC
Updated at2024-09-11 12:38:10 UTC
NP-MRD IDNP0337826
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337826 (2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole)


  Mrv2104 05262315102D          

 11 11  0  0  0  0            999 V2000
   -1.6351   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for NP0337826 (2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole)

Download
3D SDF for NP0337826 (2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole)

  Mrv2104 05262315102D          

 11 11  0  0  0  0            999 V2000
   -1.6351   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337826

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1SC(C)C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1/C9H17NS/c1-5-6(2)9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3

> <INCHI_KEY>
FLBOQJFNAYJWIA-UHFFFAOYNA-N

> <FORMULA>
C9H17NS

> <MOLECULAR_WEIGHT>
171.3

> <EXACT_MASS>
171.108170725

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.344602998020683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(butan-2-yl)-4,5-dimethyl-2,5-dihydro-1,3-thiazole

> <JCHEM_LOGP>
2.8657916399999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.212258808648719

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
51.532700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dimethyl-2-(sec-butyl)-2,5-dihydro-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337826 (2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole)
Download
PDB for NP0337826 (2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -3.052  -2.621   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.147  -1.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1    6                                                       
CONECT    6    2    5    9                                                  
CONECT    7    3    8   10                                                  
CONECT    8    4    7   11                                                  
CONECT    9    6   10   11                                                  
CONECT   10    7    9                                                       
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

Download
3D PDB for NP0337826 (2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole)
Download
SMILES for NP0337826 (2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole)
CCC(C)C1SC(C)C(C)=N1
Download
INCHI for NP0337826 (2,5-Dihydro-4,5-dimethyl-2-(1-methylpropyl)thiazole)
InChI=1/C9H17NS/c1-5-6(2)9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC9H17NS
Average Mass171.3000 Da
Monoisotopic Mass171.10817 Da
IUPAC Name2-(butan-2-yl)-4,5-dimethyl-2,5-dihydro-1,3-thiazole
Traditional Name4,5-dimethyl-2-(sec-butyl)-2,5-dihydro-1,3-thiazole
CAS Registry NumberNot Available
SMILES
CCC(C)C1SC(C)C(C)=N1
InChI Identifier
InChI=1/C9H17NS/c1-5-6(2)9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3
InChI KeyFLBOQJFNAYJWIA-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP2.87ChemAxon
pKa (Strongest Basic)5.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.53 m³·mol⁻¹ChemAxon
Polarizability20.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available