2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine

C20H21FN4O4S — CID 46956767

IUPAC2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine
SMILESO=S(=O)(CCc1ccncc1)N1CCOC(c2nc(Cc3ccccc3F)no2)C1
InChIInChI=1S/C20H21FN4O4S/c21-17-4-2-1-3-16(17)13-19-23-20(29-24-19)18-14-25(10-11-28-18)30(26,27)12-7-15-5-8-22-9-6-15/h1-6,8-9,18H,7,10-14H2
InChIKeyJSDUCWANPSKTHK-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.14
Rot. Bonds7

About 2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine

2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine (PubChem CID 46956767) has the molecular formula C20H21FN4O4S and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine
PubChem CID46956767
Molecular FormulaC20H21FN4O4S
Molecular Weight432.48 g/mol
Exact Mass432.13
IUPAC Name2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine
SMILESO=S(=O)(CCc1ccncc1)N1CCOC(c2nc(Cc3ccccc3F)no2)C1
InChIInChI=1S/C20H21FN4O4S/c21-17-4-2-1-3-16(17)13-19-23-20(29-24-19)18-14-25(10-11-28-18)30(26,27)12-7-15-5-8-22-9-6-15/h1-6,8-9,18H,7,10-14H2
InChIKeyJSDUCWANPSKTHK-UHFFFAOYSA-N
XLogP2.14
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine?
The IUPAC name of 2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine (CID 46956767) is 2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine?
The canonical SMILES for 2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine is O=S(=O)(CCc1ccncc1)N1CCOC(c2nc(Cc3ccccc3F)no2)C1.
What is the InChIKey of 2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine?
The InChIKey is JSDUCWANPSKTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4S/c21-17-4-2-1-3-16(17)13-19-23-20(29-24-19)18-14-25(10-11-28-18)30(26,27)12-7-15-5-8-22-9-6-15/h1-6,8-9,18H,7,10-14H2.
What are the key properties of 2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine?
2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine has a molecular weight of 432.48 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine is sourced from PubChem (CID 46956767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).