2-[4-ethyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide

C25H20FN5O3 — CID 39890453

IUPAC2-[4-ethyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide
SMILESCCc1ccc(OCC(=O)Nc2ccc3oc(-c4ccccc4F)nc3c2)c(-n2cnnc2)c1
InChIInChI=1S/C25H20FN5O3/c1-2-16-7-9-23(21(11-16)31-14-27-28-15-31)33-13-24(32)29-17-8-10-22-20(12-17)30-25(34-22)18-5-3-4-6-19(18)26/h3-12,14-15H,2,13H2,1H3,(H,29,32)
InChIKeyPXOIJJGPFIQFGQ-UHFFFAOYSA-N
MW457.47 g/mol
LogP4.79
Rot. Bonds7

About 2-[4-ethyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide

2-[4-ethyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide (PubChem CID 39890453) has the molecular formula C25H20FN5O3 and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-[4-ethyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[4-ethyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide
PubChem CID39890453
Molecular FormulaC25H20FN5O3
Molecular Weight457.47 g/mol
Exact Mass457.16
IUPAC Name2-[4-ethyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide
SMILESCCc1ccc(OCC(=O)Nc2ccc3oc(-c4ccccc4F)nc3c2)c(-n2cnnc2)c1
InChIInChI=1S/C25H20FN5O3/c1-2-16-7-9-23(21(11-16)31-14-27-28-15-31)33-13-24(32)29-17-8-10-22-20(12-17)30-25(34-22)18-5-3-4-6-19(18)26/h3-12,14-15H,2,13H2,1H3,(H,29,32)
InChIKeyPXOIJJGPFIQFGQ-UHFFFAOYSA-N
XLogP4.79
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide?
The IUPAC name of 2-[4-ethyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide (CID 39890453) is 2-[4-ethyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide.
What is the SMILES notation for 2-[4-ethyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide?
The canonical SMILES for 2-[4-ethyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide is CCc1ccc(OCC(=O)Nc2ccc3oc(-c4ccccc4F)nc3c2)c(-n2cnnc2)c1.
What is the InChIKey of 2-[4-ethyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide?
The InChIKey is PXOIJJGPFIQFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O3/c1-2-16-7-9-23(21(11-16)31-14-27-28-15-31)33-13-24(32)29-17-8-10-22-20(12-17)30-25(34-22)18-5-3-4-6-19(18)26/h3-12,14-15H,2,13H2,1H3,(H,29,32).
What are the key properties of 2-[4-ethyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide?
2-[4-ethyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 457.47 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 39890453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).