3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride

C18H25ClN4O — CID 120839306

IUPAC3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1cc(CN2CCCCC2)cc(-c2noc([C@H]3CCNC3)n2)c1
InChIInChI=1S/C18H24N4O.ClH/c1-2-9-22(10-3-1)13-14-5-4-6-15(11-14)17-20-18(23-21-17)16-7-8-19-12-16;/h4-6,11,16,19H,1-3,7-10,12-13H2;1H/t16-;/m0./s1
InChIKeyQUCNGYYCTHLFFF-NTISSMGPSA-N
MW348.88 g/mol
LogP3.22
Rot. Bonds4

About 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride

3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 120839306) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
PubChem CID120839306
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1cc(CN2CCCCC2)cc(-c2noc([C@H]3CCNC3)n2)c1
InChIInChI=1S/C18H24N4O.ClH/c1-2-9-22(10-3-1)13-14-5-4-6-15(11-14)17-20-18(23-21-17)16-7-8-19-12-16;/h4-6,11,16,19H,1-3,7-10,12-13H2;1H/t16-;/m0./s1
InChIKeyQUCNGYYCTHLFFF-NTISSMGPSA-N
XLogP3.22
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine
CID 120840307
3-[3-(piperidin-1-ylmethyl)phenyl]-5-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120839400
5-(azepan-4-ylmethyl)-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 120839379
3-(4-piperidin-1-ylphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120841552
5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 129377806
(2S)-2-[3-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholine
CID 120840399
5-[3-[3-(morpholin-4-ylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-2-one
CID 127318357
3-(3-methoxyphenyl)-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride
CID 120841699
3-(3-methoxyphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 63032530
3-(3-chlorophenyl)-5-piperidin-3-yl-1,2,4-oxadiazole;hydrochloride
CID 69411242
4-[[3-[5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]morpholine
CID 120840369
3-[3-(pyridin-3-ylmethoxy)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 120840442

Frequently Asked Questions

What is the IUPAC name of 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride (CID 120839306) is 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride is Cl.c1cc(CN2CCCCC2)cc(-c2noc([C@H]3CCNC3)n2)c1.
What is the InChIKey of 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is QUCNGYYCTHLFFF-NTISSMGPSA-N. The full InChI is InChI=1S/C18H24N4O.ClH/c1-2-9-22(10-3-1)13-14-5-4-6-15(11-14)17-20-18(23-21-17)16-7-8-19-12-16;/h4-6,11,16,19H,1-3,7-10,12-13H2;1H/t16-;/m0./s1.
What are the key properties of 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride?
3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 348.88 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(piperidin-1-ylmethyl)phenyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120839306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).