2-ethyl-5-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole

C20H17N3O2 — CID 53141127

IUPAC2-ethyl-5-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
SMILESCCc1nc2cc(-c3noc(C4(c5ccccc5)CC4)n3)ccc2o1
InChIInChI=1S/C20H17N3O2/c1-2-17-21-15-12-13(8-9-16(15)24-17)18-22-19(25-23-18)20(10-11-20)14-6-4-3-5-7-14/h3-9,12H,2,10-11H2,1H3
InChIKeyWRRXUCZUVNBPOJ-UHFFFAOYSA-N
MW331.38 g/mol
LogP4.52
Rot. Bonds4

About 2-ethyl-5-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole

2-ethyl-5-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole (PubChem CID 53141127) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-ethyl-5-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-ethyl-5-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
PubChem CID53141127
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name2-ethyl-5-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
SMILESCCc1nc2cc(-c3noc(C4(c5ccccc5)CC4)n3)ccc2o1
InChIInChI=1S/C20H17N3O2/c1-2-17-21-15-12-13(8-9-16(15)24-17)18-22-19(25-23-18)20(10-11-20)14-6-4-3-5-7-14/h3-9,12H,2,10-11H2,1H3
InChIKeyWRRXUCZUVNBPOJ-UHFFFAOYSA-N
XLogP4.52
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-ethyl-5-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole (CID 53141127) is 2-ethyl-5-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-ethyl-5-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-ethyl-5-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole is CCc1nc2cc(-c3noc(C4(c5ccccc5)CC4)n3)ccc2o1.
What is the InChIKey of 2-ethyl-5-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
The InChIKey is WRRXUCZUVNBPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-2-17-21-15-12-13(8-9-16(15)24-17)18-22-19(25-23-18)20(10-11-20)14-6-4-3-5-7-14/h3-9,12H,2,10-11H2,1H3.
What are the key properties of 2-ethyl-5-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole?
2-ethyl-5-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole has a molecular weight of 331.38 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[5-(1-phenylcyclopropyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 53141127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).