1-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone;hydrochloride

C20H28ClN5O2 — CID 120956441

IUPAC1-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone;hydrochloride
SMILESCN1CCNCC1c1noc(C2CCCN(C(=O)Cc3ccccc3)C2)n1.Cl
InChIInChI=1S/C20H27N5O2.ClH/c1-24-11-9-21-13-17(24)19-22-20(27-23-19)16-8-5-10-25(14-16)18(26)12-15-6-3-2-4-7-15;/h2-4,6-7,16-17,21H,5,8-14H2,1H3;1H
InChIKeyGWJUVFXLLYPHIZ-UHFFFAOYSA-N
MW405.93 g/mol
LogP2.02
Rot. Bonds4

About 1-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone;hydrochloride

1-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone;hydrochloride (PubChem CID 120956441) has the molecular formula C20H28ClN5O2 and a molecular weight of 405.93 g/mol. Its IUPAC name is 1-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone;hydrochloride
PubChem CID120956441
Molecular FormulaC20H28ClN5O2
Molecular Weight405.93 g/mol
Exact Mass405.19
IUPAC Name1-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone;hydrochloride
SMILESCN1CCNCC1c1noc(C2CCCN(C(=O)Cc3ccccc3)C2)n1.Cl
InChIInChI=1S/C20H27N5O2.ClH/c1-24-11-9-21-13-17(24)19-22-20(27-23-19)16-8-5-10-25(14-16)18(26)12-15-6-3-2-4-7-15;/h2-4,6-7,16-17,21H,5,8-14H2,1H3;1H
InChIKeyGWJUVFXLLYPHIZ-UHFFFAOYSA-N
XLogP2.02
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluorophenyl)-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 120960207
4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]-N-phenylpiperidine-1-carboxamide
CID 120958246
2-(4-aminophenyl)-1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 119818407
1-[3-[5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]azetidin-1-yl]-2-pyridin-3-ylethanone
CID 91921502
2-(4-fluorophenyl)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 66618684
1-[2-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 120960373
3-(1-methylpiperazin-2-yl)-5-(2-phenyloxan-3-yl)-1,2,4-oxadiazole;hydrochloride
CID 120958632
5-(2-methyl-1-phenylpropan-2-yl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120961522
4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-sulfonamide
CID 120957246
1-[3-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 120879828
N-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl]benzamide;hydrochloride
CID 120956861
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone;hydrochloride?
The IUPAC name of 1-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone;hydrochloride (CID 120956441) is 1-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone;hydrochloride.
What is the SMILES notation for 1-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone;hydrochloride?
The canonical SMILES for 1-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone;hydrochloride is CN1CCNCC1c1noc(C2CCCN(C(=O)Cc3ccccc3)C2)n1.Cl.
What is the InChIKey of 1-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone;hydrochloride?
The InChIKey is GWJUVFXLLYPHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2.ClH/c1-24-11-9-21-13-17(24)19-22-20(27-23-19)16-8-5-10-25(14-16)18(26)12-15-6-3-2-4-7-15;/h2-4,6-7,16-17,21H,5,8-14H2,1H3;1H.
What are the key properties of 1-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone;hydrochloride?
1-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone;hydrochloride has a molecular weight of 405.93 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone;hydrochloride is sourced from PubChem (CID 120956441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).