3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C19H20F3N3O2S — CID 22103459

IUPAC3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCCc1ncc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)s1
InChIInChI=1S/C19H20F3N3O2S/c1-4-15-23-10-14(28-15)6-5-7-26-16-11(2)8-13(9-12(16)3)17-24-18(27-25-17)19(20,21)22/h8-10H,4-7H2,1-3H3
InChIKeyRBRFMKYFNNPUKJ-UHFFFAOYSA-N
MW411.45 g/mol
LogP5.40
Rot. Bonds7

About 3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 22103459) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is 3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID22103459
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC Name3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCCc1ncc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)s1
InChIInChI=1S/C19H20F3N3O2S/c1-4-15-23-10-14(28-15)6-5-7-26-16-11(2)8-13(9-12(16)3)17-24-18(27-25-17)19(20,21)22/h8-10H,4-7H2,1-3H3
InChIKeyRBRFMKYFNNPUKJ-UHFFFAOYSA-N
XLogP5.40
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 22103459) is 3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is CCc1ncc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)s1.
What is the InChIKey of 3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is RBRFMKYFNNPUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c1-4-15-23-10-14(28-15)6-5-7-26-16-11(2)8-13(9-12(16)3)17-24-18(27-25-17)19(20,21)22/h8-10H,4-7H2,1-3H3.
What are the key properties of 3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 411.45 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 22103459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).