1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

C19H25N3O4S — CID 121098614

IUPAC1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCC(C)c1noc(C2CN(C(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)C2)n1
InChIInChI=1S/C19H25N3O4S/c1-12(2)18-20-19(26-21-18)15-10-22(11-15)17(23)9-14-5-7-16(8-6-14)27(24,25)13(3)4/h5-8,12-13,15H,9-11H2,1-4H3
InChIKeyVYZNWLDLDUADMP-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.54
Rot. Bonds6

About 1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone

1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (PubChem CID 121098614) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
PubChem CID121098614
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
SMILESCC(C)c1noc(C2CN(C(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)C2)n1
InChIInChI=1S/C19H25N3O4S/c1-12(2)18-20-19(26-21-18)15-10-22(11-15)17(23)9-14-5-7-16(8-6-14)27(24,25)13(3)4/h5-8,12-13,15H,9-11H2,1-4H3
InChIKeyVYZNWLDLDUADMP-UHFFFAOYSA-N
XLogP2.54
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methoxyphenyl)-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
CID 121098540
1-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90509054
1,2-oxazol-5-yl-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121098383
1-morpholin-4-yl-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 16838369
N-benzyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
CID 121098797
2-[4-[2-(4-propan-2-ylsulfonylphenyl)acetyl]morpholin-2-yl]acetic acid
CID 120527813
N-[2-(4-methoxyphenyl)ethyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
CID 121098803
1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90504874
1-[(1R,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 98214711
(3,4-dimethylphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121098468
N-tert-butyl-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
CID 121098775
(3-methylphenyl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121098465

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The IUPAC name of 1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone (CID 121098614) is 1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is CC(C)c1noc(C2CN(C(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)C2)n1.
What is the InChIKey of 1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
The InChIKey is VYZNWLDLDUADMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-12(2)18-20-19(26-21-18)15-10-22(11-15)17(23)9-14-5-7-16(8-6-14)27(24,25)13(3)4/h5-8,12-13,15H,9-11H2,1-4H3.
What are the key properties of 1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone?
1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone has a molecular weight of 391.49 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 121098614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).