4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide

C22H21F3N2O4S — CID 46555174

IUPAC4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccccc2SCC(F)(F)F)ccc1OCc1c(C)noc1C
InChIInChI=1S/C22H21F3N2O4S/c1-13-16(14(2)31-27-13)11-30-18-9-8-15(10-19(18)29-3)21(28)26-17-6-4-5-7-20(17)32-12-22(23,24)25/h4-10H,11-12H2,1-3H3,(H,26,28)
InChIKeyVPWGCKOXXBJPOX-UHFFFAOYSA-N
MW466.48 g/mol
LogP5.79
Rot. Bonds8

About 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide

4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide (PubChem CID 46555174) has the molecular formula C22H21F3N2O4S and a molecular weight of 466.48 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
PubChem CID46555174
Molecular FormulaC22H21F3N2O4S
Molecular Weight466.48 g/mol
Exact Mass466.12
IUPAC Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccccc2SCC(F)(F)F)ccc1OCc1c(C)noc1C
InChIInChI=1S/C22H21F3N2O4S/c1-13-16(14(2)31-27-13)11-30-18-9-8-15(10-19(18)29-3)21(28)26-17-6-4-5-7-20(17)32-12-22(23,24)25/h4-10H,11-12H2,1-3H3,(H,26,28)
InChIKeyVPWGCKOXXBJPOX-UHFFFAOYSA-N
XLogP5.79
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(3-fluorophenyl)-3-methoxybenzamide
CID 26086460
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CID 55712222
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-methoxybenzamide
CID 25333549
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N'-(4-methoxybenzoyl)benzohydrazide
CID 2093118
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 46523131
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 46433797
5-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 30781226
4-butoxy-N'-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]-3-methoxybenzohydrazide
CID 35781681
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 27231637
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[2-(N-methylanilino)propyl]benzamide
CID 55721236
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzamide
CID 26383518
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 31153670

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide?
The IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide (CID 46555174) is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide is COc1cc(C(=O)Nc2ccccc2SCC(F)(F)F)ccc1OCc1c(C)noc1C.
What is the InChIKey of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide?
The InChIKey is VPWGCKOXXBJPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S/c1-13-16(14(2)31-27-13)11-30-18-9-8-15(10-19(18)29-3)21(28)26-17-6-4-5-7-20(17)32-12-22(23,24)25/h4-10H,11-12H2,1-3H3,(H,26,28).
What are the key properties of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide?
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide has a molecular weight of 466.48 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide is sourced from PubChem (CID 46555174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).