N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]-2-methylsulfanylacetamide

C19H17Cl2F3N2O2S2 — CID 54766757

About N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]-2-methylsulfanylacetamide

N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]-2-methylsulfanylacetamide (PubChem CID 54766757) has the molecular formula C19H17Cl2F3N2O2S2 and a molecular weight of 497.39 g/mol. Its IUPAC name is N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]-2-methylsulfanylacetamide.

Molecular Properties

• Compound Name: N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]-2-methylsulfanylacetamide
• PubChem CID: 54766757
• Molecular Formula: C19H17Cl2F3N2O2S2
• Molecular Weight: 497.39 g/mol
• Exact Mass: 496.01
• IUPAC Name: N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]-2-methylsulfanylacetamide
• SMILES: CSCC(=O)NCc1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
• InChI: InChI=1S/C19H17Cl2F3N2O2S2/c1-10-3-15(30-16(10)8-25-17(27)9-29-2)14-7-18(28-26-14,19(22,23)24)11-4-12(20)6-13(21)5-11/h3-6H,7-9H2,1-2H3,(H,25,27)
• InChIKey: AYFPTMLXTWJIPG-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.39
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]-2-methylsulfanylacetamide?

The IUPAC name of N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]-2-methylsulfanylacetamide (CID 54766757) is N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]-2-methylsulfanylacetamide.

What is the SMILES notation for N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]-2-methylsulfanylacetamide?

The canonical SMILES for N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]-2-methylsulfanylacetamide is CSCC(=O)NCc1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.

What is the InChIKey of N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]-2-methylsulfanylacetamide?

The InChIKey is AYFPTMLXTWJIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N2O2S2/c1-10-3-15(30-16(10)8-25-17(27)9-29-2)14-7-18(28-26-14,19(22,23)24)11-4-12(20)6-13(21)5-11/h3-6H,7-9H2,1-2H3,(H,25,27).

What are the key properties of N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]-2-methylsulfanylacetamide?

N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]-2-methylsulfanylacetamide has a molecular weight of 497.39 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]methyl]-2-methylsulfanylacetamide is sourced from PubChem (CID 54766757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).