[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-acetamido-4,5-dimethoxybenzoate

C24H22N4O7 — CID 55366183

IUPAC[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(C)=O)c(C(=O)OCc2nnc(-c3c(-c4ccccc4)noc3C)o2)cc1OC
InChIInChI=1S/C24H22N4O7/c1-13-21(22(28-35-13)15-8-6-5-7-9-15)23-27-26-20(34-23)12-33-24(30)16-10-18(31-3)19(32-4)11-17(16)25-14(2)29/h5-11H,12H2,1-4H3,(H,25,29)
InChIKeyXTWDCHPTIWEGPQ-UHFFFAOYSA-N
MW478.46 g/mol
LogP4.03
Rot. Bonds8

About [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-acetamido-4,5-dimethoxybenzoate

[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-acetamido-4,5-dimethoxybenzoate (PubChem CID 55366183) has the molecular formula C24H22N4O7 and a molecular weight of 478.46 g/mol. Its IUPAC name is [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-acetamido-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
PubChem CID55366183
Molecular FormulaC24H22N4O7
Molecular Weight478.46 g/mol
Exact Mass478.15
IUPAC Name[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(C)=O)c(C(=O)OCc2nnc(-c3c(-c4ccccc4)noc3C)o2)cc1OC
InChIInChI=1S/C24H22N4O7/c1-13-21(22(28-35-13)15-8-6-5-7-9-15)23-27-26-20(34-23)12-33-24(30)16-10-18(31-3)19(32-4)11-17(16)25-14(2)29/h5-11H,12H2,1-4H3,(H,25,29)
InChIKeyXTWDCHPTIWEGPQ-UHFFFAOYSA-N
XLogP4.03
TPSA138.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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 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-ethylsulfonylbenzoate
CID 55385521
[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 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 (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55926276
[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 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-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 55568912
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55926917
2-[2-fluoro-5-methoxy-4-[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]anilino]ethanol
CID 67215096
2-[(2-iodophenoxy)methyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 38879265

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-acetamido-4,5-dimethoxybenzoate?
The IUPAC name of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-acetamido-4,5-dimethoxybenzoate (CID 55366183) is [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-acetamido-4,5-dimethoxybenzoate.
What is the SMILES notation for [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-acetamido-4,5-dimethoxybenzoate?
The canonical SMILES for [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-acetamido-4,5-dimethoxybenzoate is COc1cc(NC(C)=O)c(C(=O)OCc2nnc(-c3c(-c4ccccc4)noc3C)o2)cc1OC.
What is the InChIKey of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-acetamido-4,5-dimethoxybenzoate?
The InChIKey is XTWDCHPTIWEGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O7/c1-13-21(22(28-35-13)15-8-6-5-7-9-15)23-27-26-20(34-23)12-33-24(30)16-10-18(31-3)19(32-4)11-17(16)25-14(2)29/h5-11H,12H2,1-4H3,(H,25,29).
What are the key properties of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-acetamido-4,5-dimethoxybenzoate?
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 2-acetamido-4,5-dimethoxybenzoate has a molecular weight of 478.46 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 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-acetamido-4,5-dimethoxybenzoate is sourced from PubChem (CID 55366183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).