N-[3-(trifluoromethyl)phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

C21H20F3N3O5S — CID 16536683

IUPACN-[3-(trifluoromethyl)phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1cc(-c2nnc(SC(C)C(=O)Nc3cccc(C(F)(F)F)c3)o2)cc(OC)c1OC
InChIInChI=1S/C21H20F3N3O5S/c1-11(18(28)25-14-7-5-6-13(10-14)21(22,23)24)33-20-27-26-19(32-20)12-8-15(29-2)17(31-4)16(9-12)30-3/h5-11H,1-4H3,(H,25,28)
InChIKeyUEDXSMFKLKPDJP-UHFFFAOYSA-N
MW483.47 g/mol
LogP4.90
Rot. Bonds8

About N-[3-(trifluoromethyl)phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

N-[3-(trifluoromethyl)phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 16536683) has the molecular formula C21H20F3N3O5S and a molecular weight of 483.47 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID16536683
Molecular FormulaC21H20F3N3O5S
Molecular Weight483.47 g/mol
Exact Mass483.11
IUPAC NameN-[3-(trifluoromethyl)phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1cc(-c2nnc(SC(C)C(=O)Nc3cccc(C(F)(F)F)c3)o2)cc(OC)c1OC
InChIInChI=1S/C21H20F3N3O5S/c1-11(18(28)25-14-7-5-6-13(10-14)21(22,23)24)33-20-27-26-19(32-20)12-8-15(29-2)17(31-4)16(9-12)30-3/h5-11H,1-4H3,(H,25,28)
InChIKeyUEDXSMFKLKPDJP-UHFFFAOYSA-N
XLogP4.90
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7458502
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 9308976
(2R)-N-(3-acetylphenyl)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7801706
(2S)-N-(3-fluorophenyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8889599
(2R)-2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 7562774
N-(3-chlorophenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78765954
N-(3-fluorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78722375
1-(4-chlorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 16560250
(2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8851409
(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 40623023
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
CID 24500372
(2S)-N-(3,5-dimethylphenyl)-2-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2425178

Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-[3-(trifluoromethyl)phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 16536683) is N-[3-(trifluoromethyl)phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[3-(trifluoromethyl)phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-[3-(trifluoromethyl)phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is COc1cc(-c2nnc(SC(C)C(=O)Nc3cccc(C(F)(F)F)c3)o2)cc(OC)c1OC.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is UEDXSMFKLKPDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O5S/c1-11(18(28)25-14-7-5-6-13(10-14)21(22,23)24)33-20-27-26-19(32-20)12-8-15(29-2)17(31-4)16(9-12)30-3/h5-11H,1-4H3,(H,25,28).
What are the key properties of N-[3-(trifluoromethyl)phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
N-[3-(trifluoromethyl)phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 483.47 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 16536683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).