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

C23H22BrN5O3 — CID 16875971

IUPAC1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide
SMILESCOc1ccc(Br)cc1-c1nc(Cn2nnc(C(=O)Nc3ccccc3C)c2C)c(C)o1
InChIInChI=1S/C23H22BrN5O3/c1-13-7-5-6-8-18(13)25-22(30)21-14(2)29(28-27-21)12-19-15(3)32-23(26-19)17-11-16(24)9-10-20(17)31-4/h5-11H,12H2,1-4H3,(H,25,30)
InChIKeyKWBVDPVYEXXHPA-UHFFFAOYSA-N
MW496.37 g/mol
LogP4.93
Rot. Bonds6

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

1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide (PubChem CID 16875971) has the molecular formula C23H22BrN5O3 and a molecular weight of 496.37 g/mol. Its IUPAC name is 1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide
PubChem CID16875971
Molecular FormulaC23H22BrN5O3
Molecular Weight496.37 g/mol
Exact Mass495.09
IUPAC Name1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide
SMILESCOc1ccc(Br)cc1-c1nc(Cn2nnc(C(=O)Nc3ccccc3C)c2C)c(C)o1
InChIInChI=1S/C23H22BrN5O3/c1-13-7-5-6-8-18(13)25-22(30)21-14(2)29(28-27-21)12-19-15(3)32-23(26-19)17-11-16(24)9-10-20(17)31-4/h5-11H,12H2,1-4H3,(H,25,30)
InChIKeyKWBVDPVYEXXHPA-UHFFFAOYSA-N
XLogP4.93
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 15988596
1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide
CID 53089055
1-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 42585449
1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53089135
N-(3,4-dimethoxyphenyl)-5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide
CID 53089185
N-(4-bromo-3-methylphenyl)-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazole-4-carboxamide
CID 53089105
N-(2,6-dimethylphenyl)-5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide
CID 42585949
N-(2,5-dimethoxyphenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
CID 53089189
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53089035
5-amino-N-(3,4-dimethoxyphenyl)-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
CID 46393338
N-(2,4-dimethylphenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
CID 53089027
1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335329

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide (CID 16875971) is 1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide is COc1ccc(Br)cc1-c1nc(Cn2nnc(C(=O)Nc3ccccc3C)c2C)c(C)o1.
What is the InChIKey of 1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide?
The InChIKey is KWBVDPVYEXXHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O3/c1-13-7-5-6-8-18(13)25-22(30)21-14(2)29(28-27-21)12-19-15(3)32-23(26-19)17-11-16(24)9-10-20(17)31-4/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]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide?
1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide has a molecular weight of 496.37 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 16875971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).