5-amino-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide

C22H21FN6O4 — CID 50836740

IUPAC5-amino-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide
SMILESCOc1cccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(F)cc4)c3N)c(C)o2)c1OC
InChIInChI=1S/C22H21FN6O4/c1-12-16(26-22(33-12)15-5-4-6-17(31-2)19(15)32-3)11-29-20(24)18(27-28-29)21(30)25-14-9-7-13(23)8-10-14/h4-10H,11,24H2,1-3H3,(H,25,30)
InChIKeyZPZNHVKLLYXIBO-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.28
Rot. Bonds7

About 5-amino-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide

5-amino-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide (PubChem CID 50836740) has the molecular formula C22H21FN6O4 and a molecular weight of 452.45 g/mol. Its IUPAC name is 5-amino-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide
PubChem CID50836740
Molecular FormulaC22H21FN6O4
Molecular Weight452.45 g/mol
Exact Mass452.16
IUPAC Name5-amino-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide
SMILESCOc1cccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(F)cc4)c3N)c(C)o2)c1OC
InChIInChI=1S/C22H21FN6O4/c1-12-16(26-22(33-12)15-5-4-6-17(31-2)19(15)32-3)11-29-20(24)18(27-28-29)21(30)25-14-9-7-13(23)8-10-14/h4-10H,11,24H2,1-3H3,(H,25,30)
InChIKeyZPZNHVKLLYXIBO-UHFFFAOYSA-N
XLogP3.28
TPSA130.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-amino-N-(3,4-dimethoxyphenyl)-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
CID 46393338
1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(5-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53089135
1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide
CID 53089055
5-amino-1-[[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(3-fluorophenyl)triazole-4-carboxamide
CID 91887061
5-amino-N-(4-fluorophenyl)-1-[2-(2-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923628
5-amino-N-(2,4-difluorophenyl)-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
CID 53131770
1-[[2-(5-bromo-2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 15988596
N-(3,4-dimethoxyphenyl)-5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide
CID 53089185
1-[[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 42585449
5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
CID 7386140
5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide
CID 46393343
5-amino-1-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)triazole-4-carboxamide
CID 7385975

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide (CID 50836740) is 5-amino-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide is COc1cccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(F)cc4)c3N)c(C)o2)c1OC.
What is the InChIKey of 5-amino-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide?
The InChIKey is ZPZNHVKLLYXIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O4/c1-12-16(26-22(33-12)15-5-4-6-17(31-2)19(15)32-3)11-29-20(24)18(27-28-29)21(30)25-14-9-7-13(23)8-10-14/h4-10H,11,24H2,1-3H3,(H,25,30).
What are the key properties of 5-amino-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide?
5-amino-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide has a molecular weight of 452.45 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide is sourced from PubChem (CID 50836740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).