3-[4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one

C20H31N7O2 — CID 75474265

IUPAC3-[4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCC(C)Cc1nc(CN2CCN(C3CCCN(c4cnn(C)c4)C3=O)CC2)no1
InChIInChI=1S/C20H31N7O2/c1-15(2)11-19-22-18(23-29-19)14-25-7-9-26(10-8-25)17-5-4-6-27(20(17)28)16-12-21-24(3)13-16/h12-13,15,17H,4-11,14H2,1-3H3
InChIKeyFJIDBQMXEMGZMR-UHFFFAOYSA-N
MW401.52 g/mol
LogP1.31
Rot. Bonds6

About 3-[4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one

3-[4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one (PubChem CID 75474265) has the molecular formula C20H31N7O2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 3-[4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name3-[4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
PubChem CID75474265
Molecular FormulaC20H31N7O2
Molecular Weight401.52 g/mol
Exact Mass401.25
IUPAC Name3-[4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one
SMILESCC(C)Cc1nc(CN2CCN(C3CCCN(c4cnn(C)c4)C3=O)CC2)no1
InChIInChI=1S/C20H31N7O2/c1-15(2)11-19-22-18(23-29-19)14-25-7-9-26(10-8-25)17-5-4-6-27(20(17)28)16-12-21-24(3)13-16/h12-13,15,17H,4-11,14H2,1-3H3
InChIKeyFJIDBQMXEMGZMR-UHFFFAOYSA-N
XLogP1.31
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of 3-[4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one (CID 75474265) is 3-[4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for 3-[4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for 3-[4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one is CC(C)Cc1nc(CN2CCN(C3CCCN(c4cnn(C)c4)C3=O)CC2)no1.
What is the InChIKey of 3-[4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
The InChIKey is FJIDBQMXEMGZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O2/c1-15(2)11-19-22-18(23-29-19)14-25-7-9-26(10-8-25)17-5-4-6-27(20(17)28)16-12-21-24(3)13-16/h12-13,15,17H,4-11,14H2,1-3H3.
What are the key properties of 3-[4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one?
3-[4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one has a molecular weight of 401.52 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(1-methylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 75474265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).