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

C26H22ClN5O3 — CID 46885818

IUPAC2-(4-chlorophenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1)C1COC(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C26H22ClN5O3/c27-20-11-9-19(10-12-20)26-29-24(17-34-26)25(33)28-14-21-16-32(31-30-21)15-18-5-4-8-23(13-18)35-22-6-2-1-3-7-22/h1-13,16,24H,14-15,17H2,(H,28,33)
InChIKeyJNPDCWRUTYMDGN-UHFFFAOYSA-N
MW487.95 g/mol
LogP4.23
Rot. Bonds8

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

2-(4-chlorophenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide (PubChem CID 46885818) has the molecular formula C26H22ClN5O3 and a molecular weight of 487.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
PubChem CID46885818
Molecular FormulaC26H22ClN5O3
Molecular Weight487.95 g/mol
Exact Mass487.14
IUPAC Name2-(4-chlorophenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1)C1COC(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C26H22ClN5O3/c27-20-11-9-19(10-12-20)26-29-24(17-34-26)25(33)28-14-21-16-32(31-30-21)15-18-5-4-8-23(13-18)35-22-6-2-1-3-7-22/h1-13,16,24H,14-15,17H2,(H,28,33)
InChIKeyJNPDCWRUTYMDGN-UHFFFAOYSA-N
XLogP4.23
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.95
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide (CID 46885818) is 2-(4-chlorophenyl)-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-chlorophenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide is O=C(NCc1cn(Cc2cccc(Oc3ccccc3)c2)nn1)C1COC(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
The InChIKey is JNPDCWRUTYMDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3/c27-20-11-9-19(10-12-20)26-29-24(17-34-26)25(33)28-14-21-16-32(31-30-21)15-18-5-4-8-23(13-18)35-22-6-2-1-3-7-22/h1-13,16,24H,14-15,17H2,(H,28,33).
What are the key properties of 2-(4-chlorophenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide?
2-(4-chlorophenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide has a molecular weight of 487.95 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46885818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).