5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole

C18H19F2N3O2S — CID 22103394

IUPAC5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole
SMILESCc1ncc(CCCOc2c(C)cc(-c3noc(C(F)F)n3)cc2C)s1
InChIInChI=1S/C18H19F2N3O2S/c1-10-7-13(17-22-18(16(19)20)25-23-17)8-11(2)15(10)24-6-4-5-14-9-21-12(3)26-14/h7-9,16H,4-6H2,1-3H3
InChIKeyHGFBLRMUCHTMIC-UHFFFAOYSA-N
MW379.43 g/mol
LogP5.07
Rot. Bonds7

About 5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole

5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole (PubChem CID 22103394) has the molecular formula C18H19F2N3O2S and a molecular weight of 379.43 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole
PubChem CID22103394
Molecular FormulaC18H19F2N3O2S
Molecular Weight379.43 g/mol
Exact Mass379.12
IUPAC Name5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole
SMILESCc1ncc(CCCOc2c(C)cc(-c3noc(C(F)F)n3)cc2C)s1
InChIInChI=1S/C18H19F2N3O2S/c1-10-7-13(17-22-18(16(19)20)25-23-17)8-11(2)15(10)24-6-4-5-14-9-21-12(3)26-14/h7-9,16H,4-6H2,1-3H3
InChIKeyHGFBLRMUCHTMIC-UHFFFAOYSA-N
XLogP5.07
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.43
LogP ≤ 55.07
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-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole (CID 22103394) is 5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole is Cc1ncc(CCCOc2c(C)cc(-c3noc(C(F)F)n3)cc2C)s1.
What is the InChIKey of 5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is HGFBLRMUCHTMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O2S/c1-10-7-13(17-22-18(16(19)20)25-23-17)8-11(2)15(10)24-6-4-5-14-9-21-12(3)26-14/h7-9,16H,4-6H2,1-3H3.
What are the key properties of 5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole?
5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 379.43 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 22103394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).