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

C22H18FN3O4S — CID 18207076

IUPAC1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(-c2nnc(C(C)OC(=O)c3sc(-c4ccc(F)cc4)nc3C)o2)cc1
InChIInChI=1S/C22H18FN3O4S/c1-12-18(31-21(24-12)15-4-8-16(23)9-5-15)22(27)29-13(2)19-25-26-20(30-19)14-6-10-17(28-3)11-7-14/h4-11,13H,1-3H3
InChIKeyFNPPXZVZSVAMLU-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.23
Rot. Bonds6

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

1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18207076) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID18207076
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(-c2nnc(C(C)OC(=O)c3sc(-c4ccc(F)cc4)nc3C)o2)cc1
InChIInChI=1S/C22H18FN3O4S/c1-12-18(31-21(24-12)15-4-8-16(23)9-5-15)22(27)29-13(2)19-25-26-20(30-19)14-6-10-17(28-3)11-7-14/h4-11,13H,1-3H3
InChIKeyFNPPXZVZSVAMLU-UHFFFAOYSA-N
XLogP5.23
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 16575963
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 18202457
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 43016426
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methylthiophene-2-carboxylate
CID 9415018
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644714
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644708
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chloro-4-fluorobenzoate
CID 9342995
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate
CID 9198579
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-methylfuran-2-carboxylate
CID 18283702
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-6-fluorobenzoate
CID 18201015
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methylbenzoate
CID 9202539
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-fluoro-4-methoxybenzoate
CID 55393598

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 18207076) is 1-[5-(4-methoxyphenyl)-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-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is COc1ccc(-c2nnc(C(C)OC(=O)c3sc(-c4ccc(F)cc4)nc3C)o2)cc1.
What is the InChIKey of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FNPPXZVZSVAMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-12-18(31-21(24-12)15-4-8-16(23)9-5-15)22(27)29-13(2)19-25-26-20(30-19)14-6-10-17(28-3)11-7-14/h4-11,13H,1-3H3.
What are the key properties of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18207076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).