3,3-dimethyl-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]butan-1-one

C16H28N4O2 — CID 110395933

IUPAC3,3-dimethyl-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCC(C)c1nnc(CN2CCN(C(=O)CC(C)(C)C)CC2)o1
InChIInChI=1S/C16H28N4O2/c1-12(2)15-18-17-13(22-15)11-19-6-8-20(9-7-19)14(21)10-16(3,4)5/h12H,6-11H2,1-5H3
InChIKeyKZGHTJVOYQWUOZ-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.27
Rot. Bonds4

About 3,3-dimethyl-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]butan-1-one

3,3-dimethyl-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 110395933) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]butan-1-one
PubChem CID110395933
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name3,3-dimethyl-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCC(C)c1nnc(CN2CCN(C(=O)CC(C)(C)C)CC2)o1
InChIInChI=1S/C16H28N4O2/c1-12(2)15-18-17-13(22-15)11-19-6-8-20(9-7-19)14(21)10-16(3,4)5/h12H,6-11H2,1-5H3
InChIKeyKZGHTJVOYQWUOZ-UHFFFAOYSA-N
XLogP2.27
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]butan-1-one (CID 110395933) is 3,3-dimethyl-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]butan-1-one is CC(C)c1nnc(CN2CCN(C(=O)CC(C)(C)C)CC2)o1.
What is the InChIKey of 3,3-dimethyl-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is KZGHTJVOYQWUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-12(2)15-18-17-13(22-15)11-19-6-8-20(9-7-19)14(21)10-16(3,4)5/h12H,6-11H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 308.43 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110395933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).