3-[4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole

C21H30FN3O4S — CID 67131315

IUPAC3-[4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCc1c(OCCCC2CCN(c3noc(C(C)C)n3)CC2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C21H30FN3O4S/c1-14(2)20-23-21(24-29-20)25-11-9-16(10-12-25)6-5-13-28-17-7-8-18(30(4,26)27)19(22)15(17)3/h7-8,14,16H,5-6,9-13H2,1-4H3
InChIKeyXZNIMSOBTNRZJJ-UHFFFAOYSA-N
MW439.55 g/mol
LogP4.12
Rot. Bonds8

About 3-[4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole

3-[4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 67131315) has the molecular formula C21H30FN3O4S and a molecular weight of 439.55 g/mol. Its IUPAC name is 3-[4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID67131315
Molecular FormulaC21H30FN3O4S
Molecular Weight439.55 g/mol
Exact Mass439.19
IUPAC Name3-[4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCc1c(OCCCC2CCN(c3noc(C(C)C)n3)CC2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C21H30FN3O4S/c1-14(2)20-23-21(24-29-20)25-11-9-16(10-12-25)6-5-13-28-17-7-8-18(30(4,26)27)19(22)15(17)3/h7-8,14,16H,5-6,9-13H2,1-4H3
InChIKeyXZNIMSOBTNRZJJ-UHFFFAOYSA-N
XLogP4.12
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidine
CID 68552145
N-[2,6-difluoro-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]phenyl]cyclopropanesulfonamide
CID 142753094
N-methyl-1-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]methanamine;hydrochloride
CID 154907905
3-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 121304319
5-[4-[3-(3-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole
CID 24963865
3-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzamide
CID 140606203
N-[(2R)-4-aminobutan-2-yl]-4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 58354858
3-(4-tert-butylpiperazin-1-yl)-5-propan-2-yl-1,2,4-oxadiazole
CID 160629261
2-[2-fluoro-4-[2-[(1S,2R)-2-[1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetic acid
CID 70819496
4-[3-[1-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
CID 76731075
4-[3-[1-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl]propoxy]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 58354862
(3R)-1-[2,6-difluoro-4-[3-[1-[5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzoyl]pyrrolidine-3-carboxamide
CID 142753131

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole (CID 67131315) is 3-[4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole is Cc1c(OCCCC2CCN(c3noc(C(C)C)n3)CC2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of 3-[4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is XZNIMSOBTNRZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O4S/c1-14(2)20-23-21(24-29-20)25-11-9-16(10-12-25)6-5-13-28-17-7-8-18(30(4,26)27)19(22)15(17)3/h7-8,14,16H,5-6,9-13H2,1-4H3.
What are the key properties of 3-[4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 439.55 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3-fluoro-2-methyl-4-methylsulfonylphenoxy)propyl]piperidin-1-yl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 67131315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).