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

C18H24BrClN4O — CID 120849603

IUPAC3-(2-bromophenyl)-5-[1-(piperidin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride
SMILESBrc1ccccc1-c1noc(C2CCCN2CC2CCNCC2)n1.Cl
InChIInChI=1S/C18H23BrN4O.ClH/c19-15-5-2-1-4-14(15)17-21-18(24-22-17)16-6-3-11-23(16)12-13-7-9-20-10-8-13;/h1-2,4-5,13,16,20H,3,6-12H2;1H
InChIKeyAVTZKAXYSMOEHC-UHFFFAOYSA-N
MW427.77 g/mol
LogP4.06
Rot. Bonds4

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

3-(2-bromophenyl)-5-[1-(piperidin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 120849603) has the molecular formula C18H24BrClN4O and a molecular weight of 427.77 g/mol. Its IUPAC name is 3-(2-bromophenyl)-5-[1-(piperidin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(2-bromophenyl)-5-[1-(piperidin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride
PubChem CID120849603
Molecular FormulaC18H24BrClN4O
Molecular Weight427.77 g/mol
Exact Mass426.08
IUPAC Name3-(2-bromophenyl)-5-[1-(piperidin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride
SMILESBrc1ccccc1-c1noc(C2CCCN2CC2CCNCC2)n1.Cl
InChIInChI=1S/C18H23BrN4O.ClH/c19-15-5-2-1-4-14(15)17-21-18(24-22-17)16-6-3-11-23(16)12-13-7-9-20-10-8-13;/h1-2,4-5,13,16,20H,3,6-12H2;1H
InChIKeyAVTZKAXYSMOEHC-UHFFFAOYSA-N
XLogP4.06
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.77
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(cyclopropylmethyl)piperidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 53191879
5-[5-[(2R)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine
CID 162799195
2-phenyl-1-(piperidin-4-ylmethyl)piperidine
CID 120847720
2-[1-(piperidin-4-ylmethyl)piperidin-2-yl]-1H-indole;hydrochloride
CID 119931465
3-(4-chlorophenyl)-5-[1-(piperidin-4-ylmethyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 119931294
5-[(2R)-1-benzylpyrrolidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95147378
3-(4-fluorophenyl)-5-[1-(piperidin-4-ylmethyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 119931231
6-[5-(1-benzylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one
CID 126834888
[4-[5-(1-benzylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine
CID 120892545
4-[[2-(3-fluorophenyl)pyrrolidin-1-yl]methyl]piperidine;hydrochloride
CID 119930248
3-(2-bromophenyl)-5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 45498888
4-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]piperidine
CID 119930010

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-5-[1-(piperidin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(2-bromophenyl)-5-[1-(piperidin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride (CID 120849603) is 3-(2-bromophenyl)-5-[1-(piperidin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(2-bromophenyl)-5-[1-(piperidin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(2-bromophenyl)-5-[1-(piperidin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride is Brc1ccccc1-c1noc(C2CCCN2CC2CCNCC2)n1.Cl.
What is the InChIKey of 3-(2-bromophenyl)-5-[1-(piperidin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is AVTZKAXYSMOEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O.ClH/c19-15-5-2-1-4-14(15)17-21-18(24-22-17)16-6-3-11-23(16)12-13-7-9-20-10-8-13;/h1-2,4-5,13,16,20H,3,6-12H2;1H.
What are the key properties of 3-(2-bromophenyl)-5-[1-(piperidin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride?
3-(2-bromophenyl)-5-[1-(piperidin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 427.77 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-5-[1-(piperidin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120849603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).