5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole

C21H22ClN3O2 — CID 141206756

IUPAC5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(CN4CCC4)cc3)n2)cc1Cl
InChIInChI=1S/C21H22ClN3O2/c1-14(2)26-19-9-8-17(12-18(19)22)20-23-21(27-24-20)16-6-4-15(5-7-16)13-25-10-3-11-25/h4-9,12,14H,3,10-11,13H2,1-2H3
InChIKeyVQJWMOGZMXFQGE-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.05
Rot. Bonds6

About 5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole

5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole (PubChem CID 141206756) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
PubChem CID141206756
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(CN4CCC4)cc3)n2)cc1Cl
InChIInChI=1S/C21H22ClN3O2/c1-14(2)26-19-9-8-17(12-18(19)22)20-23-21(27-24-20)16-6-4-15(5-7-16)13-25-10-3-11-25/h4-9,12,14H,3,10-11,13H2,1-2H3
InChIKeyVQJWMOGZMXFQGE-UHFFFAOYSA-N
XLogP5.05
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole (CID 141206756) is 5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole is CC(C)Oc1ccc(-c2noc(-c3ccc(CN4CCC4)cc3)n2)cc1Cl.
What is the InChIKey of 5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
The InChIKey is VQJWMOGZMXFQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-14(2)26-19-9-8-17(12-18(19)22)20-23-21(27-24-20)16-6-4-15(5-7-16)13-25-10-3-11-25/h4-9,12,14H,3,10-11,13H2,1-2H3.
What are the key properties of 5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole?
5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole has a molecular weight of 383.88 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azetidin-1-ylmethyl)phenyl]-3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 141206756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).