NP-MRD: Showing NP-Card for 2-[(4s)-2-[(4r)-2-[(4r)-2-isopropyl-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-1,3-thiazole (NP0258211)

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Record Information

Version

2.0

Created at

2022-09-07 23:33:32 UTC

Updated at

2022-09-07 23:33:32 UTC

NP-MRD ID

NP0258211

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(4s)-2-[(4r)-2-[(4r)-2-isopropyl-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-1,3-thiazole

Description

2-[(4S)-4-methyl-2-[(4R)-4-methyl-2-[(4R)-4-methyl-2-(propan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole belongs to the class of organic compounds known as imidothiolactones. These are analogs of imidolactones where the oxygen atom is replaced by a sulfur atom. They have the general structure RC(=N)SR' where the central carbon atom is part of a ring. R,R' = organyl group. Based on a literature review very few articles have been published on 2-[(4S)-4-methyl-2-[(4R)-4-methyl-2-[(4R)-4-methyl-2-(propan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082201332D          

 26 29  0  0  1  0            999 V2000
    3.7784   -6.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -5.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278   -5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -4.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403   -3.9080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7882   -3.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -3.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208   -2.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352   -2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9503   -1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9621   -0.7029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7158   -0.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3033    0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3832    0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3832    0.9426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678    1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528    0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678   -0.1374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678   -0.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553   -1.6949    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483   -2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128   -3.3811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0077   -4.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -5.1775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
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  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 26  1  0  0  0  0
M  END

     RDKit          3D

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 15 40  1  0
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 21 45  1  0
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 18 43  1  0
 19 44  1  0
M  END


  Mrv1652309082201332D          

 26 29  0  0  1  0            999 V2000
    3.7784   -6.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -5.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278   -5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -4.3929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403   -3.9080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7882   -3.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -3.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208   -2.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352   -2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9503   -1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9621   -0.7029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7158   -0.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3033    0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3832    0.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3832    0.9426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678    1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528    0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0258211

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=N[C@](C)(CS1)C1=N[C@](C)(CS1)C1=N[C@@](C)(CS1)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N4S4/c1-11(2)12-20-17(4,8-24-12)14-22-18(5,10-26-14)15-21-16(3,9-25-15)13-19-6-7-23-13/h6-7,11H,8-10H2,1-5H3/t16-,17+,18+/m0/s1

> <INCHI_KEY>
AAZNLXXTBVTBKQ-RCCFBDPRSA-N

> <FORMULA>
C18H24N4S4

> <MOLECULAR_WEIGHT>
424.66

> <EXACT_MASS>
424.088381485

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
45.557507085865396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4S)-4-methyl-2-[(4R)-4-methyl-2-[(4R)-4-methyl-2-(propan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole

> <JCHEM_LOGP>
4.483694221333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.7766671359042085

> <JCHEM_POLAR_SURFACE_AREA>
49.97

> <JCHEM_REFRACTIVITY>
115.29649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4S)-2-[(4R)-2-[(4R)-2-isopropyl-4-methyl-5H-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazol-4-yl]-1,3-thiazole

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       7.053 -12.317   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.427 -10.911   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.895 -10.750   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.332  -9.665   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.856  -8.200   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.102  -7.295   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.071  -6.150   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.132  -6.150   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       8.812  -4.644   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.146  -3.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.241  -2.628   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.290  -2.844   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      11.129  -1.312   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      12.536  -0.686   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.766   0.648   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.782   0.219   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      13.782   1.759   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      15.247   2.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.152   0.989   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0      15.247  -0.256   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0      13.567  -1.830   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0      12.797  -3.164   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0      11.290  -4.905   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0      10.664  -6.311   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0       9.348  -8.200   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0       8.872  -9.665   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   25                                             
CONECT    7    6                                                            
CONECT    8    6    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   23                                             
CONECT   11   10                                                            
CONECT   12   10   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   21                                             
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21   14   22                                                       
CONECT   22   21   12                                                       
CONECT   23   10   24                                                       
CONECT   24   23    8                                                       
CONECT   25    6   26                                                       
CONECT   26   25    4                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄N₄S₄

Average Mass

424.6600 Da

Monoisotopic Mass

424.08838 Da

IUPAC Name

2-[(4S)-4-methyl-2-[(4R)-4-methyl-2-[(4R)-4-methyl-2-(propan-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole

Traditional Name

2-[(4S)-2-[(4R)-2-[(4R)-2-isopropyl-4-methyl-5H-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazol-4-yl]-1,3-thiazole

CAS Registry Number

Not Available

SMILES

CC(C)C1=N[C@](C)(CS1)C1=N[C@](C)(CS1)C1=N[C@@](C)(CS1)C1=NC=CS1

InChI Identifier

InChI=1S/C18H24N4S4/c1-11(2)12-20-17(4,8-24-12)14-22-18(5,10-26-14)15-21-16(3,9-25-15)13-19-6-7-23-13/h6-7,11H,8-10H2,1-5H3/t16-,17+,18+/m0/s1

InChI Key

AAZNLXXTBVTBKQ-RCCFBDPRSA-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 imidothiolactones. These are analogs of imidolactones where the oxygen atom is replaced by a sulfur atom. They have the general structure RC(=N)SR' where the central carbon atom is part of a ring. R,R' = organyl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Imidothioesters

Sub Class

Imidothiolactones

Direct Parent

Imidothiolactones

Alternative Parents

Substituents

Imidothiolactone
Heteroaromatic compound
Meta-thiazoline
Thiazole
Azole
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
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	4.48	ChemAxon
pKa (Strongest Basic)	2.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.97 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	115.3 m³·mol⁻¹	ChemAxon
Polarizability	45.56 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

162980929

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(4s)-2-[(4r)-2-[(4r)-2-isopropyl-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-1,3-thiazole (NP0258211)

MOL for NP0258211 (2-[(4s)-2-[(4r)-2-[(4r)-2-isopropyl-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-1,3-thiazole)

3D MOL for NP0258211 (2-[(4s)-2-[(4r)-2-[(4r)-2-isopropyl-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-1,3-thiazole)

3D SDF for NP0258211 (2-[(4s)-2-[(4r)-2-[(4r)-2-isopropyl-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-1,3-thiazole)

3D-SDF for NP0258211 (2-[(4s)-2-[(4r)-2-[(4r)-2-isopropyl-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-1,3-thiazole)

PDB for NP0258211 (2-[(4s)-2-[(4r)-2-[(4r)-2-isopropyl-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-1,3-thiazole)

3D PDB for NP0258211 (2-[(4s)-2-[(4r)-2-[(4r)-2-isopropyl-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-1,3-thiazole)

SMILES for NP0258211 (2-[(4s)-2-[(4r)-2-[(4r)-2-isopropyl-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-1,3-thiazole)

INCHI for NP0258211 (2-[(4s)-2-[(4r)-2-[(4r)-2-isopropyl-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-1,3-thiazole)

Structure for NP0258211 (2-[(4s)-2-[(4r)-2-[(4r)-2-isopropyl-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-1,3-thiazole)

3D Structure for NP0258211 (2-[(4s)-2-[(4r)-2-[(4r)-2-isopropyl-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl]-1,3-thiazole)