5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole

C21H30N4O4S — CID 123848959

IUPAC5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(N2CCC(C3CC3CCOc3ccc(S(C)(=O)=O)cn3)CC2)n1
InChIInChI=1S/C21H30N4O4S/c1-3-4-19-23-21(29-24-19)25-10-7-15(8-11-25)18-13-16(18)9-12-28-20-6-5-17(14-22-20)30(2,26)27/h5-6,14-16,18H,3-4,7-13H2,1-2H3
InChIKeyOBUZYSOIEPRJGE-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.14
Rot. Bonds9

About 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole

5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole (PubChem CID 123848959) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole
PubChem CID123848959
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(N2CCC(C3CC3CCOc3ccc(S(C)(=O)=O)cn3)CC2)n1
InChIInChI=1S/C21H30N4O4S/c1-3-4-19-23-21(29-24-19)25-10-7-15(8-11-25)18-13-16(18)9-12-28-20-6-5-17(14-22-20)30(2,26)27/h5-6,14-16,18H,3-4,7-13H2,1-2H3
InChIKeyOBUZYSOIEPRJGE-UHFFFAOYSA-N
XLogP3.14
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole (CID 123848959) is 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole is CCCc1noc(N2CCC(C3CC3CCOc3ccc(S(C)(=O)=O)cn3)CC2)n1.
What is the InChIKey of 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole?
The InChIKey is OBUZYSOIEPRJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-3-4-19-23-21(29-24-19)25-10-7-15(8-11-25)18-13-16(18)9-12-28-20-6-5-17(14-22-20)30(2,26)27/h5-6,14-16,18H,3-4,7-13H2,1-2H3.
What are the key properties of 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole?
5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole has a molecular weight of 434.56 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 123848959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).