N-(2,4-dimethylphenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide

C26H29N5O3 — CID 53089027

IUPACN-(2,4-dimethylphenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(Cc3nc(-c4ccc(OC(C)C)cc4)oc3C)c2C)c(C)c1
InChIInChI=1S/C26H29N5O3/c1-15(2)33-21-10-8-20(9-11-21)26-28-23(19(6)34-26)14-31-18(5)24(29-30-31)25(32)27-22-12-7-16(3)13-17(22)4/h7-13,15H,14H2,1-6H3,(H,27,32)
InChIKeyQWXBVBPEMYHEAO-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.25
Rot. Bonds7

About N-(2,4-dimethylphenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide

N-(2,4-dimethylphenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide (PubChem CID 53089027) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
PubChem CID53089027
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC NameN-(2,4-dimethylphenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(Cc3nc(-c4ccc(OC(C)C)cc4)oc3C)c2C)c(C)c1
InChIInChI=1S/C26H29N5O3/c1-15(2)33-21-10-8-20(9-11-21)26-28-23(19(6)34-26)14-31-18(5)24(29-30-31)25(32)27-22-12-7-16(3)13-17(22)4/h7-13,15H,14H2,1-6H3,(H,27,32)
InChIKeyQWXBVBPEMYHEAO-UHFFFAOYSA-N
XLogP5.25
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-difluorophenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
CID 53089120
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
N-(2,6-dimethylphenyl)-5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide
CID 42585949
N-(3,4-dimethoxyphenyl)-5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide
CID 53089185
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53089035
N-(4-bromo-3-methylphenyl)-1-[[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyltriazole-4-carboxamide
CID 53089105
1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide
CID 16875971
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-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 15988596
1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53366045
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-bromophenyl)methyl]-5-methyl-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
CID 53089211

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 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) is N-(2,4-dimethylphenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide is Cc1ccc(NC(=O)c2nnn(Cc3nc(-c4ccc(OC(C)C)cc4)oc3C)c2C)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide?
The InChIKey is QWXBVBPEMYHEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-15(2)33-21-10-8-20(9-11-21)26-28-23(19(6)34-26)14-31-18(5)24(29-30-31)25(32)27-22-12-7-16(3)13-17(22)4/h7-13,15H,14H2,1-6H3,(H,27,32).
What are the key properties of N-(2,4-dimethylphenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide?
N-(2,4-dimethylphenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-5-methyl-1-[[5-methyl-2-(4-propan-2-yloxyphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 53089027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).