3-[1-(piperidin-3-ylmethyl)azepan-2-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydrochloride

C17H31ClN4O — CID 120856323

IUPAC3-[1-(piperidin-3-ylmethyl)azepan-2-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydrochloride
SMILESCC(C)c1nc(C2CCCCCN2CC2CCCNC2)no1.Cl
InChIInChI=1S/C17H30N4O.ClH/c1-13(2)17-19-16(20-22-17)15-8-4-3-5-10-21(15)12-14-7-6-9-18-11-14;/h13-15,18H,3-12H2,1-2H3;1H
InChIKeyZQOWHJUGUMQPJW-UHFFFAOYSA-N
MW342.92 g/mol
LogP3.53
Rot. Bonds4

About 3-[1-(piperidin-3-ylmethyl)azepan-2-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydrochloride

3-[1-(piperidin-3-ylmethyl)azepan-2-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydrochloride (PubChem CID 120856323) has the molecular formula C17H31ClN4O and a molecular weight of 342.92 g/mol. Its IUPAC name is 3-[1-(piperidin-3-ylmethyl)azepan-2-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-[1-(piperidin-3-ylmethyl)azepan-2-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydrochloride
PubChem CID120856323
Molecular FormulaC17H31ClN4O
Molecular Weight342.92 g/mol
Exact Mass342.22
IUPAC Name3-[1-(piperidin-3-ylmethyl)azepan-2-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydrochloride
SMILESCC(C)c1nc(C2CCCCCN2CC2CCCNC2)no1.Cl
InChIInChI=1S/C17H30N4O.ClH/c1-13(2)17-19-16(20-22-17)15-8-4-3-5-10-21(15)12-14-7-6-9-18-11-14;/h13-15,18H,3-12H2,1-2H3;1H
InChIKeyZQOWHJUGUMQPJW-UHFFFAOYSA-N
XLogP3.53
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.92
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(piperidin-3-ylmethyl)azepan-2-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-[1-(piperidin-3-ylmethyl)azepan-2-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydrochloride (CID 120856323) is 3-[1-(piperidin-3-ylmethyl)azepan-2-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-[1-(piperidin-3-ylmethyl)azepan-2-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-[1-(piperidin-3-ylmethyl)azepan-2-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydrochloride is CC(C)c1nc(C2CCCCCN2CC2CCCNC2)no1.Cl.
What is the InChIKey of 3-[1-(piperidin-3-ylmethyl)azepan-2-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydrochloride?
The InChIKey is ZQOWHJUGUMQPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.ClH/c1-13(2)17-19-16(20-22-17)15-8-4-3-5-10-21(15)12-14-7-6-9-18-11-14;/h13-15,18H,3-12H2,1-2H3;1H.
What are the key properties of 3-[1-(piperidin-3-ylmethyl)azepan-2-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydrochloride?
3-[1-(piperidin-3-ylmethyl)azepan-2-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydrochloride has a molecular weight of 342.92 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(piperidin-3-ylmethyl)azepan-2-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120856323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).