5-[4-[(2R)-4-[(6-methylsulfonyl-3-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

C20H30N4O4S — CID 68548914

IUPAC5-[4-[(2R)-4-[(6-methylsulfonyl-3-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC([C@H](C)CCOc3ccc(S(C)(=O)=O)nc3)CC2)n1
InChIInChI=1S/C20H30N4O4S/c1-14(2)19-22-20(28-23-19)24-10-7-16(8-11-24)15(3)9-12-27-17-5-6-18(21-13-17)29(4,25)26/h5-6,13-16H,7-12H2,1-4H3/t15-/m1/s1
InChIKeyQDGLFMSFVXYERC-OAHLLOKOSA-N
MW422.55 g/mol
LogP3.31
Rot. Bonds8

About 5-[4-[(2R)-4-[(6-methylsulfonyl-3-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole

5-[4-[(2R)-4-[(6-methylsulfonyl-3-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 68548914) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is 5-[4-[(2R)-4-[(6-methylsulfonyl-3-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[(2R)-4-[(6-methylsulfonyl-3-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID68548914
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name5-[4-[(2R)-4-[(6-methylsulfonyl-3-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(N2CCC([C@H](C)CCOc3ccc(S(C)(=O)=O)nc3)CC2)n1
InChIInChI=1S/C20H30N4O4S/c1-14(2)19-22-20(28-23-19)24-10-7-16(8-11-24)15(3)9-12-27-17-5-6-18(21-13-17)29(4,25)26/h5-6,13-16H,7-12H2,1-4H3/t15-/m1/s1
InChIKeyQDGLFMSFVXYERC-OAHLLOKOSA-N
XLogP3.31
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R)-4-[(6-methylsulfonyl-3-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[(2R)-4-[(6-methylsulfonyl-3-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole (CID 68548914) is 5-[4-[(2R)-4-[(6-methylsulfonyl-3-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[(2R)-4-[(6-methylsulfonyl-3-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[(2R)-4-[(6-methylsulfonyl-3-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(N2CCC([C@H](C)CCOc3ccc(S(C)(=O)=O)nc3)CC2)n1.
What is the InChIKey of 5-[4-[(2R)-4-[(6-methylsulfonyl-3-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is QDGLFMSFVXYERC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-14(2)19-22-20(28-23-19)24-10-7-16(8-11-24)15(3)9-12-27-17-5-6-18(21-13-17)29(4,25)26/h5-6,13-16H,7-12H2,1-4H3/t15-/m1/s1.
What are the key properties of 5-[4-[(2R)-4-[(6-methylsulfonyl-3-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[4-[(2R)-4-[(6-methylsulfonyl-3-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 422.55 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2R)-4-[(6-methylsulfonyl-3-pyridinyl)oxy]butan-2-yl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 68548914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).