2-(4-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide

C27H25N5O3 — CID 46885765

IUPAC2-(4-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C2=NC(C(=O)NCc3cn(Cc4cccc(Oc5ccccc5)c4)nn3)CO2)cc1
InChIInChI=1S/C27H25N5O3/c1-19-10-12-21(13-11-19)27-29-25(18-34-27)26(33)28-15-22-17-32(31-30-22)16-20-6-5-9-24(14-20)35-23-7-3-2-4-8-23/h2-14,17,25H,15-16,18H2,1H3,(H,28,33)
InChIKeyMCLZFHLYPZOVGI-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.89
Rot. Bonds8

About 2-(4-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide

2-(4-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide (PubChem CID 46885765) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
PubChem CID46885765
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name2-(4-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILESCc1ccc(C2=NC(C(=O)NCc3cn(Cc4cccc(Oc5ccccc5)c4)nn3)CO2)cc1
InChIInChI=1S/C27H25N5O3/c1-19-10-12-21(13-11-19)27-29-25(18-34-27)26(33)28-15-22-17-32(31-30-22)16-20-6-5-9-24(14-20)35-23-7-3-2-4-8-23/h2-14,17,25H,15-16,18H2,1H3,(H,28,33)
InChIKeyMCLZFHLYPZOVGI-UHFFFAOYSA-N
XLogP3.89
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(4-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide (CID 46885765) is 2-(4-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(4-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(4-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide is Cc1ccc(C2=NC(C(=O)NCc3cn(Cc4cccc(Oc5ccccc5)c4)nn3)CO2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
The InChIKey is MCLZFHLYPZOVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-19-10-12-21(13-11-19)27-29-25(18-34-27)26(33)28-15-22-17-32(31-30-22)16-20-6-5-9-24(14-20)35-23-7-3-2-4-8-23/h2-14,17,25H,15-16,18H2,1H3,(H,28,33).
What are the key properties of 2-(4-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
2-(4-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46885765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).