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

C18H18F3N3O2S — CID 67622498

IUPAC3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-4-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1nc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)cs1
InChIInChI=1S/C18H18F3N3O2S/c1-10-7-13(16-23-17(26-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-27-12(3)22-14/h7-9H,4-6H2,1-3H3
InChIKeyMPSPPEPGXOZDNZ-UHFFFAOYSA-N
MW397.42 g/mol
LogP5.15
Rot. Bonds6

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

3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-4-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 67622498) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-4-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-4-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID67622498
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC Name3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-4-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1nc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)cs1
InChIInChI=1S/C18H18F3N3O2S/c1-10-7-13(16-23-17(26-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-27-12(3)22-14/h7-9H,4-6H2,1-3H3
InChIKeyMPSPPEPGXOZDNZ-UHFFFAOYSA-N
XLogP5.15
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.42
LogP ≤ 55.15
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-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-4-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-4-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 67622498) is 3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-4-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-4-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-4-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1nc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)cs1.
What is the InChIKey of 3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-4-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is MPSPPEPGXOZDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c1-10-7-13(16-23-17(26-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-27-12(3)22-14/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-4-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-4-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 397.42 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-4-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 67622498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).