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

C28H21N5O3 — CID 22587082

IUPAC2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)c(-n2cnnc2)c1
InChIInChI=1S/C28H21N5O3/c1-18-9-11-26(24(13-18)33-16-29-30-17-33)35-15-27(34)31-20-10-12-25-23(14-20)32-28(36-25)22-8-4-6-19-5-2-3-7-21(19)22/h2-14,16-17H,15H2,1H3,(H,31,34)
InChIKeyPMQOBJQCYPWMDM-UHFFFAOYSA-N
MW475.51 g/mol
LogP5.55
Rot. Bonds6

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

2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide (PubChem CID 22587082) has the molecular formula C28H21N5O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide
PubChem CID22587082
Molecular FormulaC28H21N5O3
Molecular Weight475.51 g/mol
Exact Mass475.16
IUPAC Name2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)c(-n2cnnc2)c1
InChIInChI=1S/C28H21N5O3/c1-18-9-11-26(24(13-18)33-16-29-30-17-33)35-15-27(34)31-20-10-12-25-23(14-20)32-28(36-25)22-8-4-6-19-5-2-3-7-21(19)22/h2-14,16-17H,15H2,1H3,(H,31,34)
InChIKeyPMQOBJQCYPWMDM-UHFFFAOYSA-N
XLogP5.55
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-2-chloro-5-(1,2,4-triazol-4-yl)benzamide
CID 1017696
2-chloro-N-(2-phenyl-1,3-benzoxazol-5-yl)-5-(1,2,4-triazol-4-yl)benzamide
CID 1017698
2-chloro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(1,2,4-triazol-4-yl)benzamide
CID 1017704
N-[2-(1-naphthalenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide
CID 2211247
2-(1-naphthyloxy)-N-(2-pyrimidin-2-yl-1,3-benzoxazol-5-yl)propanamide
CID 67473106
N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-2-methoxyethanamine
CID 166556551
US11780845, Example 1280
CID 169284277
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-9H-purin-9-yl)-N-[2-(1-naphthyl)-1,3-benzoxazol-5-yl]acetamide
CID 2211111
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-2-[4-methyl-2-(4H-1,2,4-triazol-4-yl)phenoxy]acetamide
CID 22587080
2-[4-ethyl-2-(4H-1,2,4-triazol-4-yl)phenoxy]-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 39890453
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-2-[4-ethyl-2-(4H-1,2,4-triazol-4-yl)phenoxy]acetamide
CID 46366684
1-[[6,7-Difluoro-2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methylamino]-2-methylpropan-2-ol
CID 166556208

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide?
The IUPAC name of 2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide (CID 22587082) is 2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide.
What is the SMILES notation for 2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide?
The canonical SMILES for 2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide is Cc1ccc(OCC(=O)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)c(-n2cnnc2)c1.
What is the InChIKey of 2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide?
The InChIKey is PMQOBJQCYPWMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O3/c1-18-9-11-26(24(13-18)33-16-29-30-17-33)35-15-27(34)31-20-10-12-25-23(14-20)32-28(36-25)22-8-4-6-19-5-2-3-7-21(19)22/h2-14,16-17H,15H2,1H3,(H,31,34).
What are the key properties of 2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide?
2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide has a molecular weight of 475.51 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]-N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)acetamide is sourced from PubChem (CID 22587082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).