3-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole

C17H21FN4O3S — CID 91921515

IUPAC3-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCCC1c1nc(C2CN(S(=O)(=O)Cc3cccc(F)c3)C2)no1
InChIInChI=1S/C17H21FN4O3S/c1-21-7-3-6-15(21)17-19-16(20-25-17)13-9-22(10-13)26(23,24)11-12-4-2-5-14(18)8-12/h2,4-5,8,13,15H,3,6-7,9-11H2,1H3
InChIKeyZEDGHADKWSZJKB-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.90
Rot. Bonds5

About 3-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole

3-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (PubChem CID 91921515) has the molecular formula C17H21FN4O3S and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
PubChem CID91921515
Molecular FormulaC17H21FN4O3S
Molecular Weight380.45 g/mol
Exact Mass380.13
IUPAC Name3-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCCC1c1nc(C2CN(S(=O)(=O)Cc3cccc(F)c3)C2)no1
InChIInChI=1S/C17H21FN4O3S/c1-21-7-3-6-15(21)17-19-16(20-25-17)13-9-22(10-13)26(23,24)11-12-4-2-5-14(18)8-12/h2,4-5,8,13,15H,3,6-7,9-11H2,1H3
InChIKeyZEDGHADKWSZJKB-UHFFFAOYSA-N
XLogP1.90
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (CID 91921515) is 3-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is CN1CCCC1c1nc(C2CN(S(=O)(=O)Cc3cccc(F)c3)C2)no1.
What is the InChIKey of 3-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is ZEDGHADKWSZJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3S/c1-21-7-3-6-15(21)17-19-16(20-25-17)13-9-22(10-13)26(23,24)11-12-4-2-5-14(18)8-12/h2,4-5,8,13,15H,3,6-7,9-11H2,1H3.
What are the key properties of 3-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
3-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 380.45 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-fluorophenyl)methylsulfonyl]azetidin-3-yl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 91921515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).