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

C19H21F2N3O2S — CID 15391527

IUPAC5-(difluoromethyl)-3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole
SMILESCCc1ncc(CCCOc2c(C)cc(-c3noc(C(F)F)n3)cc2C)s1
InChIInChI=1S/C19H21F2N3O2S/c1-4-15-22-10-14(27-15)6-5-7-25-16-11(2)8-13(9-12(16)3)18-23-19(17(20)21)26-24-18/h8-10,17H,4-7H2,1-3H3
InChIKeyZHGKUMGNBLFBBG-UHFFFAOYSA-N
MW393.46 g/mol
LogP5.32
Rot. Bonds8

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

5-(difluoromethyl)-3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole (PubChem CID 15391527) has the molecular formula C19H21F2N3O2S and a molecular weight of 393.46 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(difluoromethyl)-3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole
PubChem CID15391527
Molecular FormulaC19H21F2N3O2S
Molecular Weight393.46 g/mol
Exact Mass393.13
IUPAC Name5-(difluoromethyl)-3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole
SMILESCCc1ncc(CCCOc2c(C)cc(-c3noc(C(F)F)n3)cc2C)s1
InChIInChI=1S/C19H21F2N3O2S/c1-4-15-22-10-14(27-15)6-5-7-25-16-11(2)8-13(9-12(16)3)18-23-19(17(20)21)26-24-18/h8-10,17H,4-7H2,1-3H3
InChIKeyZHGKUMGNBLFBBG-UHFFFAOYSA-N
XLogP5.32
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.32
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 5-(difluoromethyl)-3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(difluoromethyl)-3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole (CID 15391527) is 5-(difluoromethyl)-3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(difluoromethyl)-3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(difluoromethyl)-3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole is CCc1ncc(CCCOc2c(C)cc(-c3noc(C(F)F)n3)cc2C)s1.
What is the InChIKey of 5-(difluoromethyl)-3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole?
The InChIKey is ZHGKUMGNBLFBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O2S/c1-4-15-22-10-14(27-15)6-5-7-25-16-11(2)8-13(9-12(16)3)18-23-19(17(20)21)26-24-18/h8-10,17H,4-7H2,1-3H3.
What are the key properties of 5-(difluoromethyl)-3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole?
5-(difluoromethyl)-3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole has a molecular weight of 393.46 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-3-[4-[3-(2-ethyl-1,3-thiazol-5-yl)propoxy]-3,5-dimethylphenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 15391527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).