N-[4-[5-cyano-7-(2-hydroxypent-3-yn-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide

C28H23N3O4 — CID 46226909

IUPACN-[4-[5-cyano-7-(2-hydroxypent-3-yn-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide
SMILESCC#CC(C)(O)c1cc(C#N)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12
InChIInChI=1S/C28H23N3O4/c1-4-13-28(3,33)22-14-19(16-29)15-23-26(22)35-27(31-23)20-9-11-21(12-10-20)30-25(32)17-34-24-8-6-5-7-18(24)2/h5-12,14-15,33H,17H2,1-3H3,(H,30,32)
InChIKeyJTUTYCXDHXWMBP-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.92
Rot. Bonds6

About N-[4-[5-cyano-7-(2-hydroxypent-3-yn-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide

N-[4-[5-cyano-7-(2-hydroxypent-3-yn-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide (PubChem CID 46226909) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is N-[4-[5-cyano-7-(2-hydroxypent-3-yn-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-[5-cyano-7-(2-hydroxypent-3-yn-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide
PubChem CID46226909
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC NameN-[4-[5-cyano-7-(2-hydroxypent-3-yn-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide
SMILESCC#CC(C)(O)c1cc(C#N)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12
InChIInChI=1S/C28H23N3O4/c1-4-13-28(3,33)22-14-19(16-29)15-23-26(22)35-27(31-23)20-9-11-21(12-10-20)30-25(32)17-34-24-8-6-5-7-18(24)2/h5-12,14-15,33H,17H2,1-3H3,(H,30,32)
InChIKeyJTUTYCXDHXWMBP-UHFFFAOYSA-N
XLogP4.92
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-methylphenoxy)acetamide
CID 1361277
N-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]-2-piperidin-4-yloxyacetamide
CID 150926418
2-(2,5-dimethylphenoxy)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 4062395
N-[4-[4-(2,5-dimethylphenyl)-1,3-oxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide
CID 46392793
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2-cyanophenoxy)acetamide
CID 24599418
4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylic acid
CID 91493916
methyl 4-[2-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)anilino]-2-oxoethoxy]piperidine-1-carboxylate
CID 53316825
N-[4-(5-bromo-4-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-methylphenoxy)acetamide
CID 46226016
2-(2-chlorophenoxy)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 17131987
N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(2-methylphenoxy)acetamide;hydrate
CID 21211864
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(2,3-dimethylphenoxy)acetamide
CID 5229076
2-(5-cyano-2-methylphenoxy)-N-phenylacetamide
CID 103760055

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-cyano-7-(2-hydroxypent-3-yn-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[4-[5-cyano-7-(2-hydroxypent-3-yn-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide (CID 46226909) is N-[4-[5-cyano-7-(2-hydroxypent-3-yn-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[4-[5-cyano-7-(2-hydroxypent-3-yn-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[4-[5-cyano-7-(2-hydroxypent-3-yn-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide is CC#CC(C)(O)c1cc(C#N)cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc12.
What is the InChIKey of N-[4-[5-cyano-7-(2-hydroxypent-3-yn-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide?
The InChIKey is JTUTYCXDHXWMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-4-13-28(3,33)22-14-19(16-29)15-23-26(22)35-27(31-23)20-9-11-21(12-10-20)30-25(32)17-34-24-8-6-5-7-18(24)2/h5-12,14-15,33H,17H2,1-3H3,(H,30,32).
What are the key properties of N-[4-[5-cyano-7-(2-hydroxypent-3-yn-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide?
N-[4-[5-cyano-7-(2-hydroxypent-3-yn-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide has a molecular weight of 465.51 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-cyano-7-(2-hydroxypent-3-yn-2-yl)-1,3-benzoxazol-2-yl]phenyl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 46226909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).