2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide

C22H32N4O3 — CID 24986467

IUPAC2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide
SMILESCc1cc(OCCCC2CCN(c3nc(CC(C)C)no3)CC2)ccc1C(N)=O
InChIInChI=1S/C22H32N4O3/c1-15(2)13-20-24-22(29-25-20)26-10-8-17(9-11-26)5-4-12-28-18-6-7-19(21(23)27)16(3)14-18/h6-7,14-15,17H,4-5,8-13H2,1-3H3,(H2,23,27)
InChIKeyCEUMDONLYQNLQD-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.75
Rot. Bonds9

About 2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide

2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide (PubChem CID 24986467) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide.

Molecular Properties

Compound Name2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide
PubChem CID24986467
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide
SMILESCc1cc(OCCCC2CCN(c3nc(CC(C)C)no3)CC2)ccc1C(N)=O
InChIInChI=1S/C22H32N4O3/c1-15(2)13-20-24-22(29-25-20)26-10-8-17(9-11-26)5-4-12-28-18-6-7-19(21(23)27)16(3)14-18/h6-7,14-15,17H,4-5,8-13H2,1-3H3,(H2,23,27)
InChIKeyCEUMDONLYQNLQD-UHFFFAOYSA-N
XLogP3.75
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide?
The IUPAC name of 2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide (CID 24986467) is 2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide.
What is the SMILES notation for 2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide?
The canonical SMILES for 2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide is Cc1cc(OCCCC2CCN(c3nc(CC(C)C)no3)CC2)ccc1C(N)=O.
What is the InChIKey of 2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide?
The InChIKey is CEUMDONLYQNLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-15(2)13-20-24-22(29-25-20)26-10-8-17(9-11-26)5-4-12-28-18-6-7-19(21(23)27)16(3)14-18/h6-7,14-15,17H,4-5,8-13H2,1-3H3,(H2,23,27).
What are the key properties of 2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide?
2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide has a molecular weight of 400.52 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide is sourced from PubChem (CID 24986467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).