1-[3-[4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidin-1-yl]-2-thiophen-2-ylethanone

C22H23N3O4S — CID 91920029

IUPAC1-[3-[4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CC(Oc2ccc(-c3noc(C4CCOCC4)n3)cc2)C1
InChIInChI=1S/C22H23N3O4S/c26-20(12-19-2-1-11-30-19)25-13-18(14-25)28-17-5-3-15(4-6-17)21-23-22(29-24-21)16-7-9-27-10-8-16/h1-6,11,16,18H,7-10,12-14H2
InChIKeySTBNBIDYCMXEJI-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.52
Rot. Bonds6

About 1-[3-[4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidin-1-yl]-2-thiophen-2-ylethanone

1-[3-[4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 91920029) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-[3-[4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[3-[4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID91920029
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name1-[3-[4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CC(Oc2ccc(-c3noc(C4CCOCC4)n3)cc2)C1
InChIInChI=1S/C22H23N3O4S/c26-20(12-19-2-1-11-30-19)25-13-18(14-25)28-17-5-3-15(4-6-17)21-23-22(29-24-21)16-7-9-27-10-8-16/h1-6,11,16,18H,7-10,12-14H2
InChIKeySTBNBIDYCMXEJI-UHFFFAOYSA-N
XLogP3.52
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 42764789
(3-fluorophenyl)-[3-[4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidin-1-yl]methanone
CID 91920028
1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 87051841
2-thiophen-2-yl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 1453694
1-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 3226096
1-[3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 655180
1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 1457006
1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-thiophen-2-ylethanone
CID 77090716
1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 53104824
1-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 51984855
1-[8-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]-2-thiophen-2-ylethanone
CID 146066472
1-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]-2-thiophen-2-ylethanone
CID 122249966

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[3-[4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidin-1-yl]-2-thiophen-2-ylethanone (CID 91920029) is 1-[3-[4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[3-[4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[3-[4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CC(Oc2ccc(-c3noc(C4CCOCC4)n3)cc2)C1.
What is the InChIKey of 1-[3-[4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is STBNBIDYCMXEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c26-20(12-19-2-1-11-30-19)25-13-18(14-25)28-17-5-3-15(4-6-17)21-23-22(29-24-21)16-7-9-27-10-8-16/h1-6,11,16,18H,7-10,12-14H2.
What are the key properties of 1-[3-[4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidin-1-yl]-2-thiophen-2-ylethanone?
1-[3-[4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 425.51 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]phenoxy]azetidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 91920029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).