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

C25H38N4O4 — CID 140606209

IUPAC3-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide
SMILESCc1c(C(N)=O)ccc(OCCCC2CCN(c3nc(CC(C)C)no3)CC2)c1[C@@H](C)CO
InChIInChI=1S/C25H38N4O4/c1-16(2)14-22-27-25(33-28-22)29-11-9-19(10-12-29)6-5-13-32-21-8-7-20(24(26)31)18(4)23(21)17(3)15-30/h7-8,16-17,19,30H,5-6,9-15H2,1-4H3,(H2,26,31)/t17-/m0/s1
InChIKeyWFQYVVJJIQESDD-KRWDZBQOSA-N
MW458.60 g/mol
LogP3.85
Rot. Bonds11

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

3-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide (PubChem CID 140606209) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 3-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide.

Molecular Properties

Compound Name3-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide
PubChem CID140606209
Molecular FormulaC25H38N4O4
Molecular Weight458.60 g/mol
Exact Mass458.29
IUPAC Name3-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide
SMILESCc1c(C(N)=O)ccc(OCCCC2CCN(c3nc(CC(C)C)no3)CC2)c1[C@@H](C)CO
InChIInChI=1S/C25H38N4O4/c1-16(2)14-22-27-25(33-28-22)29-11-9-19(10-12-29)6-5-13-32-21-8-7-20(24(26)31)18(4)23(21)17(3)15-30/h7-8,16-17,19,30H,5-6,9-15H2,1-4H3,(H2,26,31)/t17-/m0/s1
InChIKeyWFQYVVJJIQESDD-KRWDZBQOSA-N
XLogP3.85
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide?
The IUPAC name of 3-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide (CID 140606209) is 3-[(2R)-1-hydroxypropan-2-yl]-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 3-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide?
The canonical SMILES for 3-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide is Cc1c(C(N)=O)ccc(OCCCC2CCN(c3nc(CC(C)C)no3)CC2)c1[C@@H](C)CO.
What is the InChIKey of 3-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide?
The InChIKey is WFQYVVJJIQESDD-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-16(2)14-22-27-25(33-28-22)29-11-9-19(10-12-29)6-5-13-32-21-8-7-20(24(26)31)18(4)23(21)17(3)15-30/h7-8,16-17,19,30H,5-6,9-15H2,1-4H3,(H2,26,31)/t17-/m0/s1.
What are the key properties of 3-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide?
3-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide has a molecular weight of 458.60 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[3-[1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]benzamide is sourced from PubChem (CID 140606209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).