5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide

C21H22N2O5S — CID 171691982

IUPAC5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide
SMILESCCCCOc1ccc(-c2cc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)no2)cc1
InChIInChI=1S/C21H22N2O5S/c1-3-4-13-27-17-9-5-15(6-10-17)20-14-19(23-28-20)21(24)22-16-7-11-18(12-8-16)29(2,25)26/h5-12,14H,3-4,13H2,1-2H3,(H,22,24)
InChIKeyBEYNPICURYAVHV-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.18
Rot. Bonds8

About 5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide

5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 171691982) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide
PubChem CID171691982
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide
SMILESCCCCOc1ccc(-c2cc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)no2)cc1
InChIInChI=1S/C21H22N2O5S/c1-3-4-13-27-17-9-5-15(6-10-17)20-14-19(23-28-20)21(24)22-16-7-11-18(12-8-16)29(2,25)26/h5-12,14H,3-4,13H2,1-2H3,(H,22,24)
InChIKeyBEYNPICURYAVHV-UHFFFAOYSA-N
XLogP4.18
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-ethoxyphenyl)-N-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 17010994
N-(4-butylphenyl)-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide
CID 52904535
5-(4-ethoxyphenyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-1,2-oxazole-3-carboxamide
CID 17010986
5-(4-chlorophenyl)-N-[4-(4-chlorophenyl)sulfonylphenyl]-1,2-oxazole-3-carboxamide
CID 139582124
N-(2-bromo-4-nitrophenyl)-5-(4-butoxyphenyl)-1,2-oxazole-3-carboxamide
CID 52904514
5-(4-propoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 54846705
N-(4-bromophenyl)-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 17252843
N-(4-butoxyphenyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 43911364
N-butyl-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 3244327
N-[4-(3-amino-3-oxopropoxy)phenyl]-5-(3-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 55839867
5-phenyl-N'-(4-propoxybenzoyl)-1,2-oxazole-3-carbohydrazide
CID 17430676
N-[4-[methyl(phenyl)sulfamoyl]phenyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 17011046

Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide (CID 171691982) is 5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide is CCCCOc1ccc(-c2cc(C(=O)Nc3ccc(S(C)(=O)=O)cc3)no2)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is BEYNPICURYAVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-3-4-13-27-17-9-5-15(6-10-17)20-14-19(23-28-20)21(24)22-16-7-11-18(12-8-16)29(2,25)26/h5-12,14H,3-4,13H2,1-2H3,(H,22,24).
What are the key properties of 5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide?
5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 171691982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).