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

C22H32N4O4S — CID 129309905

IUPAC5-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(propoxymethyl)-1,2,4-oxadiazole
SMILESCCCOCc1noc(N2CCC(C3CC3CCOc3ccc(S(C)=O)cn3)CC2)n1
InChIInChI=1S/C22H32N4O4S/c1-3-11-28-15-20-24-22(30-25-20)26-9-6-16(7-10-26)19-13-17(19)8-12-29-21-5-4-18(14-23-21)31(2)27/h4-5,14,16-17,19H,3,6-13,15H2,1-2H3
InChIKeyLPCHHMOXKBWTRX-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.45
Rot. Bonds11

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

5-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(propoxymethyl)-1,2,4-oxadiazole (PubChem CID 129309905) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is 5-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(propoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(propoxymethyl)-1,2,4-oxadiazole
PubChem CID129309905
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Name5-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(propoxymethyl)-1,2,4-oxadiazole
SMILESCCCOCc1noc(N2CCC(C3CC3CCOc3ccc(S(C)=O)cn3)CC2)n1
InChIInChI=1S/C22H32N4O4S/c1-3-11-28-15-20-24-22(30-25-20)26-9-6-16(7-10-26)19-13-17(19)8-12-29-21-5-4-18(14-23-21)31(2)27/h4-5,14,16-17,19H,3,6-13,15H2,1-2H3
InChIKeyLPCHHMOXKBWTRX-UHFFFAOYSA-N
XLogP3.45
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(propoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(propoxymethyl)-1,2,4-oxadiazole (CID 129309905) is 5-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(propoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(propoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(propoxymethyl)-1,2,4-oxadiazole is CCCOCc1noc(N2CCC(C3CC3CCOc3ccc(S(C)=O)cn3)CC2)n1.
What is the InChIKey of 5-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(propoxymethyl)-1,2,4-oxadiazole?
The InChIKey is LPCHHMOXKBWTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-3-11-28-15-20-24-22(30-25-20)26-9-6-16(7-10-26)19-13-17(19)8-12-29-21-5-4-18(14-23-21)31(2)27/h4-5,14,16-17,19H,3,6-13,15H2,1-2H3.
What are the key properties of 5-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(propoxymethyl)-1,2,4-oxadiazole?
5-[4-[2-[2-[(5-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(propoxymethyl)-1,2,4-oxadiazole has a molecular weight of 448.59 g/mol, XLogP of 3.45, 11 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-methylsulfinyl-2-pyridinyl)oxy]ethyl]cyclopropyl]piperidin-1-yl]-3-(propoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 129309905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).