[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

C21H16FN3O3S — CID 8514317

IUPAC[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)O[C@H](C)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H16FN3O3S/c1-12-17(29-20(23-12)15-8-10-16(22)11-9-15)21(26)27-13(2)18-24-25-19(28-18)14-6-4-3-5-7-14/h3-11,13H,1-2H3/t13-/m1/s1
InChIKeyJHQIXUKDYZDQTH-CYBMUJFWSA-N
MW409.44 g/mol
LogP5.23
Rot. Bonds5

About [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 8514317) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID8514317
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)O[C@H](C)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H16FN3O3S/c1-12-17(29-20(23-12)15-8-10-16(22)11-9-15)21(26)27-13(2)18-24-25-19(28-18)14-6-4-3-5-7-14/h3-11,13H,1-2H3/t13-/m1/s1
InChIKeyJHQIXUKDYZDQTH-CYBMUJFWSA-N
XLogP5.23
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 8514317) is [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc(F)cc2)sc1C(=O)O[C@H](C)c1nnc(-c2ccccc2)o1.
What is the InChIKey of [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JHQIXUKDYZDQTH-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c1-12-17(29-20(23-12)15-8-10-16(22)11-9-15)21(26)27-13(2)18-24-25-19(28-18)14-6-4-3-5-7-14/h3-11,13H,1-2H3/t13-/m1/s1.
What are the key properties of [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8514317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).