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

C22H18FN3O3S — CID 55394653

IUPAC1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)c3sc(-c4ccc(F)cc4)nc3C)o2)cc1
InChIInChI=1S/C22H18FN3O3S/c1-12-4-6-15(7-5-12)20-26-25-19(29-20)14(3)28-22(27)18-13(2)24-21(30-18)16-8-10-17(23)11-9-16/h4-11,14H,1-3H3
InChIKeyDEZWSPLOZUKHKQ-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.53
Rot. Bonds5

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

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55394653) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55394653
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ccc(-c2nnc(C(C)OC(=O)c3sc(-c4ccc(F)cc4)nc3C)o2)cc1
InChIInChI=1S/C22H18FN3O3S/c1-12-4-6-15(7-5-12)20-26-25-19(29-20)14(3)28-22(27)18-13(2)24-21(30-18)16-8-10-17(23)11-9-16/h4-11,14H,1-3H3
InChIKeyDEZWSPLOZUKHKQ-UHFFFAOYSA-N
XLogP5.53
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 55394653) is 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1ccc(-c2nnc(C(C)OC(=O)c3sc(-c4ccc(F)cc4)nc3C)o2)cc1.
What is the InChIKey of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DEZWSPLOZUKHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c1-12-4-6-15(7-5-12)20-26-25-19(29-20)14(3)28-22(27)18-13(2)24-21(30-18)16-8-10-17(23)11-9-16/h4-11,14H,1-3H3.
What are the key properties of 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55394653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).