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

C20H19Cl2F3N2O2S — CID 54766913

IUPACN-[1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]ethyl]propanamide
SMILESCCC(=O)NC(C)c1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H19Cl2F3N2O2S/c1-4-17(28)26-11(3)18-10(2)5-16(30-18)15-9-19(29-27-15,20(23,24)25)12-6-13(21)8-14(22)7-12/h5-8,11H,4,9H2,1-3H3,(H,26,28)
InChIKeyOHEWPZUXTJHNBY-UHFFFAOYSA-N
MW479.35 g/mol
LogP6.53
Rot. Bonds5

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

N-[1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]ethyl]propanamide (PubChem CID 54766913) has the molecular formula C20H19Cl2F3N2O2S and a molecular weight of 479.35 g/mol. Its IUPAC name is N-[1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]ethyl]propanamide.

Molecular Properties

Compound NameN-[1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]ethyl]propanamide
PubChem CID54766913
Molecular FormulaC20H19Cl2F3N2O2S
Molecular Weight479.35 g/mol
Exact Mass478.05
IUPAC NameN-[1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]ethyl]propanamide
SMILESCCC(=O)NC(C)c1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C20H19Cl2F3N2O2S/c1-4-17(28)26-11(3)18-10(2)5-16(30-18)15-9-19(29-27-15,20(23,24)25)12-6-13(21)8-14(22)7-12/h5-8,11H,4,9H2,1-3H3,(H,26,28)
InChIKeyOHEWPZUXTJHNBY-UHFFFAOYSA-N
XLogP6.53
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.35
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]ethyl]propanamide?
The IUPAC name of N-[1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]ethyl]propanamide (CID 54766913) is N-[1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]ethyl]propanamide.
What is the SMILES notation for N-[1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]ethyl]propanamide?
The canonical SMILES for N-[1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]ethyl]propanamide is CCC(=O)NC(C)c1sc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of N-[1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]ethyl]propanamide?
The InChIKey is OHEWPZUXTJHNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F3N2O2S/c1-4-17(28)26-11(3)18-10(2)5-16(30-18)15-9-19(29-27-15,20(23,24)25)12-6-13(21)8-14(22)7-12/h5-8,11H,4,9H2,1-3H3,(H,26,28).
What are the key properties of N-[1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]ethyl]propanamide?
N-[1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]ethyl]propanamide has a molecular weight of 479.35 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3-methylthiophen-2-yl]ethyl]propanamide is sourced from PubChem (CID 54766913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).