2-(difluoromethyl)-5-[6-[[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenoxy]methyl]-3-pyridinyl]-1,3,4-oxadiazole

C21H14F2N4O2S — CID 178145919

IUPAC2-(difluoromethyl)-5-[6-[[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenoxy]methyl]-3-pyridinyl]-1,3,4-oxadiazole
SMILESCc1nc(C#Cc2cccc(OCc3ccc(-c4nnc(C(F)F)o4)cn3)c2)cs1
InChIInChI=1S/C21H14F2N4O2S/c1-13-25-17(12-30-13)7-5-14-3-2-4-18(9-14)28-11-16-8-6-15(10-24-16)20-26-27-21(29-20)19(22)23/h2-4,6,8-10,12,19H,11H2,1H3
InChIKeyXHWJVYPMRYOFDF-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.81
Rot. Bonds5

About 2-(difluoromethyl)-5-[6-[[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenoxy]methyl]-3-pyridinyl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[6-[[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenoxy]methyl]-3-pyridinyl]-1,3,4-oxadiazole (PubChem CID 178145919) has the molecular formula C21H14F2N4O2S and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[6-[[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenoxy]methyl]-3-pyridinyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[6-[[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenoxy]methyl]-3-pyridinyl]-1,3,4-oxadiazole
PubChem CID178145919
Molecular FormulaC21H14F2N4O2S
Molecular Weight424.43 g/mol
Exact Mass424.08
IUPAC Name2-(difluoromethyl)-5-[6-[[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenoxy]methyl]-3-pyridinyl]-1,3,4-oxadiazole
SMILESCc1nc(C#Cc2cccc(OCc3ccc(-c4nnc(C(F)F)o4)cn3)c2)cs1
InChIInChI=1S/C21H14F2N4O2S/c1-13-25-17(12-30-13)7-5-14-3-2-4-18(9-14)28-11-16-8-6-15(10-24-16)20-26-27-21(29-20)19(22)23/h2-4,6,8-10,12,19H,11H2,1H3
InChIKeyXHWJVYPMRYOFDF-UHFFFAOYSA-N
XLogP4.81
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[6-[[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenoxy]methyl]-3-pyridinyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[6-[[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenoxy]methyl]-3-pyridinyl]-1,3,4-oxadiazole (CID 178145919) is 2-(difluoromethyl)-5-[6-[[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenoxy]methyl]-3-pyridinyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[6-[[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenoxy]methyl]-3-pyridinyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[6-[[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenoxy]methyl]-3-pyridinyl]-1,3,4-oxadiazole is Cc1nc(C#Cc2cccc(OCc3ccc(-c4nnc(C(F)F)o4)cn3)c2)cs1.
What is the InChIKey of 2-(difluoromethyl)-5-[6-[[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenoxy]methyl]-3-pyridinyl]-1,3,4-oxadiazole?
The InChIKey is XHWJVYPMRYOFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O2S/c1-13-25-17(12-30-13)7-5-14-3-2-4-18(9-14)28-11-16-8-6-15(10-24-16)20-26-27-21(29-20)19(22)23/h2-4,6,8-10,12,19H,11H2,1H3.
What are the key properties of 2-(difluoromethyl)-5-[6-[[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenoxy]methyl]-3-pyridinyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[6-[[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenoxy]methyl]-3-pyridinyl]-1,3,4-oxadiazole has a molecular weight of 424.43 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[6-[[3-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]phenoxy]methyl]-3-pyridinyl]-1,3,4-oxadiazole is sourced from PubChem (CID 178145919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).