[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

C22H16N4O5S — CID 55568912

IUPAC[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1-c1nnc(COC(=O)c2nc(-c3ccco3)sc2C)o1
InChIInChI=1S/C22H16N4O5S/c1-12-17(19(26-31-12)14-7-4-3-5-8-14)20-25-24-16(30-20)11-29-22(27)18-13(2)32-21(23-18)15-9-6-10-28-15/h3-10H,11H2,1-2H3
InChIKeyLKQBOQURKXTINT-UHFFFAOYSA-N
MW448.46 g/mol
LogP5.08
Rot. Bonds6

About [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 55568912) has the molecular formula C22H16N4O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID55568912
Molecular FormulaC22H16N4O5S
Molecular Weight448.46 g/mol
Exact Mass448.08
IUPAC Name[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1-c1nnc(COC(=O)c2nc(-c3ccco3)sc2C)o1
InChIInChI=1S/C22H16N4O5S/c1-12-17(19(26-31-12)14-7-4-3-5-8-14)20-25-24-16(30-20)11-29-22(27)18-13(2)32-21(23-18)15-9-6-10-28-15/h3-10H,11H2,1-2H3
InChIKeyLKQBOQURKXTINT-UHFFFAOYSA-N
XLogP5.08
TPSA117.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl acetate
CID 29170255
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27196272
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 5-(4-chlorophenyl)thiophene-2-carboxylate
CID 29471288
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-ethylsulfonylbenzoate
CID 55385521
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-amino-3,5-dichlorobenzoate
CID 16569419
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55366183
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 29396460
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(methanesulfonamido)benzoate
CID 16558838
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 41077237
butyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 112725402
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 2669364
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55366551

Frequently Asked Questions

What is the IUPAC name of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (CID 55568912) is [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)c2nc(-c3ccco3)sc2C)o1.
What is the InChIKey of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is LKQBOQURKXTINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O5S/c1-12-17(19(26-31-12)14-7-4-3-5-8-14)20-25-24-16(30-20)11-29-22(27)18-13(2)32-21(23-18)15-9-6-10-28-15/h3-10H,11H2,1-2H3.
What are the key properties of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 448.46 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55568912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).