4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide

C23H20F3N3O2S — CID 134575056

IUPAC4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide
SMILESCc1cc(C(F)(F)F)cc(C2(C)CC(c3ccc(C(=O)NCc4cscn4)cc3)=NO2)c1
InChIInChI=1S/C23H20F3N3O2S/c1-14-7-17(9-18(8-14)23(24,25)26)22(2)10-20(29-31-22)15-3-5-16(6-4-15)21(30)27-11-19-12-32-13-28-19/h3-9,12-13H,10-11H2,1-2H3,(H,27,30)
InChIKeyPWDRMARHVHOQJE-UHFFFAOYSA-N
MW459.49 g/mol
LogP5.44
Rot. Bonds5

About 4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide

4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide (PubChem CID 134575056) has the molecular formula C23H20F3N3O2S and a molecular weight of 459.49 g/mol. Its IUPAC name is 4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide
PubChem CID134575056
Molecular FormulaC23H20F3N3O2S
Molecular Weight459.49 g/mol
Exact Mass459.12
IUPAC Name4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide
SMILESCc1cc(C(F)(F)F)cc(C2(C)CC(c3ccc(C(=O)NCc4cscn4)cc3)=NO2)c1
InChIInChI=1S/C23H20F3N3O2S/c1-14-7-17(9-18(8-14)23(24,25)26)22(2)10-20(29-31-22)15-3-5-16(6-4-15)21(30)27-11-19-12-32-13-28-19/h3-9,12-13H,10-11H2,1-2H3,(H,27,30)
InChIKeyPWDRMARHVHOQJE-UHFFFAOYSA-N
XLogP5.44
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-3-[2-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)-1,3-thiazol-4-yl]benzamide
CID 49778726
N-[(3-fluorophenyl)methyl]-4-thiazol-4-yl-benzamide
CID 5272559
N-[2-(benzylamino)-2-oxo-ethyl]-4-thiazol-4-yl-benzamide
CID 5272562
Benzenepropanamide, N-methyl-alpha-[[4-(4-thiazolyl)benzoyl]amino]-, (alphaS)-
CID 5272566
N-[4-carbamoyl-4-(1,3-thiazol-4-yl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 25019044
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-propanoyl-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 25216902
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 25217136
N-acetyl-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 25217252
N-(1,3-thiazol-4-ylmethyl)-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzamide
CID 25217589
4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 25217715
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 44602785
3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)-N-[1-(1,3-thiazol-4-yl)ethyl]benzamide
CID 88989782

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide?
The IUPAC name of 4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide (CID 134575056) is 4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide?
The canonical SMILES for 4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide is Cc1cc(C(F)(F)F)cc(C2(C)CC(c3ccc(C(=O)NCc4cscn4)cc3)=NO2)c1.
What is the InChIKey of 4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide?
The InChIKey is PWDRMARHVHOQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2S/c1-14-7-17(9-18(8-14)23(24,25)26)22(2)10-20(29-31-22)15-3-5-16(6-4-15)21(30)27-11-19-12-32-13-28-19/h3-9,12-13H,10-11H2,1-2H3,(H,27,30).
What are the key properties of 4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide?
4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide has a molecular weight of 459.49 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]-N-(1,3-thiazol-4-ylmethyl)benzamide is sourced from PubChem (CID 134575056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).