5-[3-(azepan-1-ylmethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

C19H25N3O2 — CID 72888499

IUPAC5-[3-(azepan-1-ylmethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
SMILESc1cc(CN2CCCCCC2)cc(-c2nc(C3CCOC3)no2)c1
InChIInChI=1S/C19H25N3O2/c1-2-4-10-22(9-3-1)13-15-6-5-7-16(12-15)19-20-18(21-24-19)17-8-11-23-14-17/h5-7,12,17H,1-4,8-11,13-14H2
InChIKeyFQYHWSPRIHHILZ-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.62
Rot. Bonds4

About 5-[3-(azepan-1-ylmethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

5-[3-(azepan-1-ylmethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole (PubChem CID 72888499) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 5-[3-(azepan-1-ylmethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-(azepan-1-ylmethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
PubChem CID72888499
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name5-[3-(azepan-1-ylmethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
SMILESc1cc(CN2CCCCCC2)cc(-c2nc(C3CCOC3)no2)c1
InChIInChI=1S/C19H25N3O2/c1-2-4-10-22(9-3-1)13-15-6-5-7-16(12-15)19-20-18(21-24-19)17-8-11-23-14-17/h5-7,12,17H,1-4,8-11,13-14H2
InChIKeyFQYHWSPRIHHILZ-UHFFFAOYSA-N
XLogP3.62
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(azepan-1-ylmethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3-(azepan-1-ylmethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole (CID 72888499) is 5-[3-(azepan-1-ylmethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-(azepan-1-ylmethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-(azepan-1-ylmethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole is c1cc(CN2CCCCCC2)cc(-c2nc(C3CCOC3)no2)c1.
What is the InChIKey of 5-[3-(azepan-1-ylmethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole?
The InChIKey is FQYHWSPRIHHILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-2-4-10-22(9-3-1)13-15-6-5-7-16(12-15)19-20-18(21-24-19)17-8-11-23-14-17/h5-7,12,17H,1-4,8-11,13-14H2.
What are the key properties of 5-[3-(azepan-1-ylmethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole?
5-[3-(azepan-1-ylmethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole has a molecular weight of 327.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(azepan-1-ylmethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 72888499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).