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

C17H17F2N3O2S — CID 22103458

IUPAC5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(F)F)n2)cc(C)c1OCCCc1cncs1
InChIInChI=1S/C17H17F2N3O2S/c1-10-6-12(16-21-17(15(18)19)24-22-16)7-11(2)14(10)23-5-3-4-13-8-20-9-25-13/h6-9,15H,3-5H2,1-2H3
InChIKeyXSWLREYPENESDK-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.76
Rot. Bonds7

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

5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole (PubChem CID 22103458) has the molecular formula C17H17F2N3O2S and a molecular weight of 365.41 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole
PubChem CID22103458
Molecular FormulaC17H17F2N3O2S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(F)F)n2)cc(C)c1OCCCc1cncs1
InChIInChI=1S/C17H17F2N3O2S/c1-10-6-12(16-21-17(15(18)19)24-22-16)7-11(2)14(10)23-5-3-4-13-8-20-9-25-13/h6-9,15H,3-5H2,1-2H3
InChIKeyXSWLREYPENESDK-UHFFFAOYSA-N
XLogP4.76
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.76
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-(1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole (CID 22103458) is 5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(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-(1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole is Cc1cc(-c2noc(C(F)F)n2)cc(C)c1OCCCc1cncs1.
What is the InChIKey of 5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole?
The InChIKey is XSWLREYPENESDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2S/c1-10-6-12(16-21-17(15(18)19)24-22-16)7-11(2)14(10)23-5-3-4-13-8-20-9-25-13/h6-9,15H,3-5H2,1-2H3.
What are the key properties of 5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole?
5-(difluoromethyl)-3-[3,5-dimethyl-4-[3-(1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole has a molecular weight of 365.41 g/mol, XLogP of 4.76, 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-(1,3-thiazol-5-yl)propoxy]phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 22103458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).