2-(4-hexylphenoxy)-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide

C25H32N4O3 — CID 66551532

IUPAC2-(4-hexylphenoxy)-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
SMILESCCCCCCc1ccc(OCC(=O)N(Cc2nc(-c3cccnc3)no2)C(C)C)cc1
InChIInChI=1S/C25H32N4O3/c1-4-5-6-7-9-20-11-13-22(14-12-20)31-18-24(30)29(19(2)3)17-23-27-25(28-32-23)21-10-8-15-26-16-21/h8,10-16,19H,4-7,9,17-18H2,1-3H3
InChIKeyJPVMFRGCZUPZII-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.07
Rot. Bonds12

About 2-(4-hexylphenoxy)-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide

2-(4-hexylphenoxy)-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide (PubChem CID 66551532) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-(4-hexylphenoxy)-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-hexylphenoxy)-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
PubChem CID66551532
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name2-(4-hexylphenoxy)-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
SMILESCCCCCCc1ccc(OCC(=O)N(Cc2nc(-c3cccnc3)no2)C(C)C)cc1
InChIInChI=1S/C25H32N4O3/c1-4-5-6-7-9-20-11-13-22(14-12-20)31-18-24(30)29(19(2)3)17-23-27-25(28-32-23)21-10-8-15-26-16-21/h8,10-16,19H,4-7,9,17-18H2,1-3H3
InChIKeyJPVMFRGCZUPZII-UHFFFAOYSA-N
XLogP5.07
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylphenoxy)-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The IUPAC name of 2-(4-hexylphenoxy)-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide (CID 66551532) is 2-(4-hexylphenoxy)-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-hexylphenoxy)-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-(4-hexylphenoxy)-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide is CCCCCCc1ccc(OCC(=O)N(Cc2nc(-c3cccnc3)no2)C(C)C)cc1.
What is the InChIKey of 2-(4-hexylphenoxy)-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The InChIKey is JPVMFRGCZUPZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-4-5-6-7-9-20-11-13-22(14-12-20)31-18-24(30)29(19(2)3)17-23-27-25(28-32-23)21-10-8-15-26-16-21/h8,10-16,19H,4-7,9,17-18H2,1-3H3.
What are the key properties of 2-(4-hexylphenoxy)-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
2-(4-hexylphenoxy)-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide has a molecular weight of 436.56 g/mol, XLogP of 5.07, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylphenoxy)-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide is sourced from PubChem (CID 66551532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).