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

C21H18N4O6S — CID 16558838

IUPAC[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(methanesulfonamido)benzoate
SMILESCc1onc(-c2ccccc2)c1-c1nnc(COC(=O)c2cccc(NS(C)(=O)=O)c2)o1
InChIInChI=1S/C21H18N4O6S/c1-13-18(19(24-31-13)14-7-4-3-5-8-14)20-23-22-17(30-20)12-29-21(26)15-9-6-10-16(11-15)25-32(2,27)28/h3-11,25H,12H2,1-2H3
InChIKeySSSOXJAWSYTUJK-UHFFFAOYSA-N
MW454.46 g/mol
LogP3.43
Rot. Bonds7

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

[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(methanesulfonamido)benzoate (PubChem CID 16558838) has the molecular formula C21H18N4O6S and a molecular weight of 454.46 g/mol. Its IUPAC name is [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(methanesulfonamido)benzoate
PubChem CID16558838
Molecular FormulaC21H18N4O6S
Molecular Weight454.46 g/mol
Exact Mass454.09
IUPAC Name[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(methanesulfonamido)benzoate
SMILESCc1onc(-c2ccccc2)c1-c1nnc(COC(=O)c2cccc(NS(C)(=O)=O)c2)o1
InChIInChI=1S/C21H18N4O6S/c1-13-18(19(24-31-13)14-7-4-3-5-8-14)20-23-22-17(30-20)12-29-21(26)15-9-6-10-16(11-15)25-32(2,27)28/h3-11,25H,12H2,1-2H3
InChIKeySSSOXJAWSYTUJK-UHFFFAOYSA-N
XLogP3.43
TPSA137.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-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-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-(carbamoylamino)benzoate
CID 26178971
[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-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520954
(2-phenyl-1,3-thiazol-5-yl)methyl 3-(methanesulfonamido)benzoate
CID 2547440
[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-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
CID 2642860
[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

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 3-(methanesulfonamido)benzoate?
The IUPAC name of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(methanesulfonamido)benzoate (CID 16558838) is [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(methanesulfonamido)benzoate?
The canonical SMILES for [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(methanesulfonamido)benzoate is Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)c2cccc(NS(C)(=O)=O)c2)o1.
What is the InChIKey of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(methanesulfonamido)benzoate?
The InChIKey is SSSOXJAWSYTUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6S/c1-13-18(19(24-31-13)14-7-4-3-5-8-14)20-23-22-17(30-20)12-29-21(26)15-9-6-10-16(11-15)25-32(2,27)28/h3-11,25H,12H2,1-2H3.
What are the key properties of [5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(methanesulfonamido)benzoate?
[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(methanesulfonamido)benzoate has a molecular weight of 454.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 16558838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).