3-benzyl-5-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole

C15H17N3O2 — CID 45242298

IUPAC3-benzyl-5-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole
SMILESCC(C)C1=NOC(c2nc(Cc3ccccc3)no2)C1
InChIInChI=1S/C15H17N3O2/c1-10(2)12-9-13(19-17-12)15-16-14(18-20-15)8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3
InChIKeyYLEJHUMDBUZQCU-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.13
Rot. Bonds4

About 3-benzyl-5-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole

3-benzyl-5-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole (PubChem CID 45242298) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-benzyl-5-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole
PubChem CID45242298
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name3-benzyl-5-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole
SMILESCC(C)C1=NOC(c2nc(Cc3ccccc3)no2)C1
InChIInChI=1S/C15H17N3O2/c1-10(2)12-9-13(19-17-12)15-16-14(18-20-15)8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3
InChIKeyYLEJHUMDBUZQCU-UHFFFAOYSA-N
XLogP3.13
TPSA60.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole (CID 45242298) is 3-benzyl-5-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole is CC(C)C1=NOC(c2nc(Cc3ccccc3)no2)C1.
What is the InChIKey of 3-benzyl-5-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is YLEJHUMDBUZQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10(2)12-9-13(19-17-12)15-16-14(18-20-15)8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3.
What are the key properties of 3-benzyl-5-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole?
3-benzyl-5-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 271.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(3-propan-2-yl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 45242298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).