3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3-phenylmethoxypropyl)-1,2,4-oxadiazole

C18H21N3O3 — CID 126810227

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3-phenylmethoxypropyl)-1,2,4-oxadiazole
SMILESCc1noc(C)c1Cc1noc(CCCOCc2ccccc2)n1
InChIInChI=1S/C18H21N3O3/c1-13-16(14(2)23-20-13)11-17-19-18(24-21-17)9-6-10-22-12-15-7-4-3-5-8-15/h3-5,7-8H,6,9-12H2,1-2H3
InChIKeySTZXFPHHDDMIRA-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.41
Rot. Bonds8

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3-phenylmethoxypropyl)-1,2,4-oxadiazole

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3-phenylmethoxypropyl)-1,2,4-oxadiazole (PubChem CID 126810227) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3-phenylmethoxypropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3-phenylmethoxypropyl)-1,2,4-oxadiazole
PubChem CID126810227
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3-phenylmethoxypropyl)-1,2,4-oxadiazole
SMILESCc1noc(C)c1Cc1noc(CCCOCc2ccccc2)n1
InChIInChI=1S/C18H21N3O3/c1-13-16(14(2)23-20-13)11-17-19-18(24-21-17)9-6-10-22-12-15-7-4-3-5-8-15/h3-5,7-8H,6,9-12H2,1-2H3
InChIKeySTZXFPHHDDMIRA-UHFFFAOYSA-N
XLogP3.41
TPSA74.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.41
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 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3-phenylmethoxypropyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3-phenylmethoxypropyl)-1,2,4-oxadiazole (CID 126810227) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3-phenylmethoxypropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3-phenylmethoxypropyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3-phenylmethoxypropyl)-1,2,4-oxadiazole is Cc1noc(C)c1Cc1noc(CCCOCc2ccccc2)n1.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3-phenylmethoxypropyl)-1,2,4-oxadiazole?
The InChIKey is STZXFPHHDDMIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-16(14(2)23-20-13)11-17-19-18(24-21-17)9-6-10-22-12-15-7-4-3-5-8-15/h3-5,7-8H,6,9-12H2,1-2H3.
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3-phenylmethoxypropyl)-1,2,4-oxadiazole?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3-phenylmethoxypropyl)-1,2,4-oxadiazole has a molecular weight of 327.38 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(3-phenylmethoxypropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 126810227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).