1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide

C23H22BrN5O4 — CID 15988596

IUPAC1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2nnn(Cc3nc(-c4cc(Br)ccc4OC)oc3C)c2C)cc1
InChIInChI=1S/C23H22BrN5O4/c1-13-21(22(30)25-16-6-8-17(31-3)9-7-16)27-28-29(13)12-19-14(2)33-23(26-19)18-11-15(24)5-10-20(18)32-4/h5-11H,12H2,1-4H3,(H,25,30)
InChIKeyYJSIZYAOCLSSFJ-UHFFFAOYSA-N
MW512.36 g/mol
LogP4.63
Rot. Bonds7

About 1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide

1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 15988596) has the molecular formula C23H22BrN5O4 and a molecular weight of 512.36 g/mol. Its IUPAC name is 1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID15988596
Molecular FormulaC23H22BrN5O4
Molecular Weight512.36 g/mol
Exact Mass511.09
IUPAC Name1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2nnn(Cc3nc(-c4cc(Br)ccc4OC)oc3C)c2C)cc1
InChIInChI=1S/C23H22BrN5O4/c1-13-21(22(30)25-16-6-8-17(31-3)9-7-16)27-28-29(13)12-19-14(2)33-23(26-19)18-11-15(24)5-10-20(18)32-4/h5-11H,12H2,1-4H3,(H,25,30)
InChIKeyYJSIZYAOCLSSFJ-UHFFFAOYSA-N
XLogP4.63
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.36
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide (CID 15988596) is 1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide is COc1ccc(NC(=O)c2nnn(Cc3nc(-c4cc(Br)ccc4OC)oc3C)c2C)cc1.
What is the InChIKey of 1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is YJSIZYAOCLSSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O4/c1-13-21(22(30)25-16-6-8-17(31-3)9-7-16)27-28-29(13)12-19-14(2)33-23(26-19)18-11-15(24)5-10-20(18)32-4/h5-11H,12H2,1-4H3,(H,25,30).
What are the key properties of 1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 512.36 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 15988596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).