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

C23H22BrN5O2 — CID 53089211

IUPACN-[(3-bromophenyl)methyl]-5-methyl-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
SMILESCc1cccc(-c2nc(Cn3nnc(C(=O)NCc4cccc(Br)c4)c3C)c(C)o2)c1
InChIInChI=1S/C23H22BrN5O2/c1-14-6-4-8-18(10-14)23-26-20(16(3)31-23)13-29-15(2)21(27-28-29)22(30)25-12-17-7-5-9-19(24)11-17/h4-11H,12-13H2,1-3H3,(H,25,30)
InChIKeyCXYBCAYNIXGYHV-UHFFFAOYSA-N
MW480.37 g/mol
LogP4.60
Rot. Bonds6

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

N-[(3-bromophenyl)methyl]-5-methyl-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide (PubChem CID 53089211) has the molecular formula C23H22BrN5O2 and a molecular weight of 480.37 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-5-methyl-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-5-methyl-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
PubChem CID53089211
Molecular FormulaC23H22BrN5O2
Molecular Weight480.37 g/mol
Exact Mass479.10
IUPAC NameN-[(3-bromophenyl)methyl]-5-methyl-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
SMILESCc1cccc(-c2nc(Cn3nnc(C(=O)NCc4cccc(Br)c4)c3C)c(C)o2)c1
InChIInChI=1S/C23H22BrN5O2/c1-14-6-4-8-18(10-14)23-26-20(16(3)31-23)13-29-15(2)21(27-28-29)22(30)25-12-17-7-5-9-19(24)11-17/h4-11H,12-13H2,1-3H3,(H,25,30)
InChIKeyCXYBCAYNIXGYHV-UHFFFAOYSA-N
XLogP4.60
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-dimethylphenyl)-5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide
CID 42585949
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(2,3-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53089035
5-methyl-2-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 122175359
5-amino-N-(2,4-difluorophenyl)-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
CID 53131770
N-(3,4-dimethoxyphenyl)-5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide
CID 53089185
N-[(3,4-dimethoxyphenyl)methyl]-2-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]acetamide
CID 110412887
1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide
CID 16875971
2-(3-bromophenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 100699556
1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 15988596
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-benzyl-N-[(3-bromophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819152
N-[(3-methylphenyl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide
CID 110681408

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-5-methyl-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-5-methyl-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide (CID 53089211) is N-[(3-bromophenyl)methyl]-5-methyl-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-5-methyl-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-5-methyl-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide is Cc1cccc(-c2nc(Cn3nnc(C(=O)NCc4cccc(Br)c4)c3C)c(C)o2)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-5-methyl-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide?
The InChIKey is CXYBCAYNIXGYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O2/c1-14-6-4-8-18(10-14)23-26-20(16(3)31-23)13-29-15(2)21(27-28-29)22(30)25-12-17-7-5-9-19(24)11-17/h4-11H,12-13H2,1-3H3,(H,25,30).
What are the key properties of N-[(3-bromophenyl)methyl]-5-methyl-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide?
N-[(3-bromophenyl)methyl]-5-methyl-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide has a molecular weight of 480.37 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-5-methyl-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 53089211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).