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Record Information
Version2.0
Created at2022-09-02 01:54:28 UTC
Updated at2022-09-02 01:54:28 UTC
NP-MRD IDNP0146494
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(2-{2-[2-(2-isopropyl-4-methyl-5h-1,3-thiazol-4-yl)-4,5-dihydro-1,3-thiazol-4-yl]-4-methyl-5h-1,3-thiazol-4-yl}-4-methyl-5h-1,3-thiazol-4-yl)-n,5-dimethyl-1,3-oxazole-4-carboximidic acid
DescriptionN,5-dimethyl-2-[4-methyl-2-(4-methyl-2-{2-[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)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-oxazole-4-carboximidic acid belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-Trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. N,5-dimethyl-2-[4-methyl-2-(4-methyl-2-{2-[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)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-oxazole-4-carboximidic acid is a moderately basic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
N,5-Dimethyl-2-[4-methyl-2-(4-methyl-2-{2-[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)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-oxazole-4-carboximidateGenerator
Chemical FormulaC24H32N6O2S4
Average Mass564.8000 Da
Monoisotopic Mass564.14696 Da
IUPAC NameN,5-dimethyl-2-[4-methyl-2-(4-methyl-2-{2-[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)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxamide
Traditional Name2-(2-{2-[2-(2-isopropyl-4-methyl-5H-1,3-thiazol-4-yl)-4,5-dihydro-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazol-4-yl}-4-methyl-5H-1,3-thiazol-4-yl)-N,5-dimethyl-1,3-oxazole-4-carboxamide
CAS Registry NumberNot Available
SMILES
CNC(=O)C1=C(C)OC(=N1)C1(C)CSC(=N1)C1(C)CSC(=N1)C1CSC(=N1)C1(C)CSC(=N1)C(C)C
InChI Identifier
InChI=1S/C24H32N6O2S4/c1-12(2)17-28-23(5,10-34-17)20-26-14(8-33-20)18-29-24(6,11-35-18)21-30-22(4,9-36-21)19-27-15(13(3)32-19)16(31)25-7/h12,14H,8-11H2,1-7H3,(H,25,31)
InChI KeyDQTRTKWROSDCPR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-Trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassOxazoles
Direct Parent2,4,5-trisubstituted oxazoles
Alternative Parents
Substituents
  • 2-heteroaryl carboxamide
  • 2,4,5-trisubstituted 1,3-oxazole
  • Imidothiolactone
  • Meta-thiazoline
  • Heteroaromatic compound
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen 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
logP4.55ALOGPS
logP3.82ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)14.02ChemAxon
pKa (Strongest Basic)2.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area104.57 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity151.63 m³·mol⁻¹ChemAxon
Polarizability59.81 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]