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

C17H16F3N3O2S — CID 22103397

IUPAC3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cncs1
InChIInChI=1S/C17H16F3N3O2S/c1-10-6-12(15-22-16(25-23-15)17(18,19)20)7-11(2)14(10)24-5-3-4-13-8-21-9-26-13/h6-9H,3-5H2,1-2H3
InChIKeyVGHSUDQSJLSEDP-UHFFFAOYSA-N
MW383.40 g/mol
LogP4.84
Rot. Bonds6

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

3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 22103397) has the molecular formula C17H16F3N3O2S and a molecular weight of 383.40 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID22103397
Molecular FormulaC17H16F3N3O2S
Molecular Weight383.40 g/mol
Exact Mass383.09
IUPAC Name3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cncs1
InChIInChI=1S/C17H16F3N3O2S/c1-10-6-12(15-22-16(25-23-15)17(18,19)20)7-11(2)14(10)24-5-3-4-13-8-21-9-26-13/h6-9H,3-5H2,1-2H3
InChIKeyVGHSUDQSJLSEDP-UHFFFAOYSA-N
XLogP4.84
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.84
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-(1,3-thiazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 22103397) is 3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is Cc1cc(-c2noc(C(F)(F)F)n2)cc(C)c1OCCCc1cncs1.
What is the InChIKey of 3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is VGHSUDQSJLSEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2S/c1-10-6-12(15-22-16(25-23-15)17(18,19)20)7-11(2)14(10)24-5-3-4-13-8-21-9-26-13/h6-9H,3-5H2,1-2H3.
What are the key properties of 3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 383.40 g/mol, XLogP of 4.84, 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-(1,3-thiazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 22103397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).