1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride

C19H35Cl2N5O2 — CID 119880709

IUPAC1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
SMILESCCc1noc(C(C)N2CCN(C(=O)CC(C)C3CCNCC3)CC2)n1.Cl.Cl
InChIInChI=1S/C19H33N5O2.2ClH/c1-4-17-21-19(26-22-17)15(3)23-9-11-24(12-10-23)18(25)13-14(2)16-5-7-20-8-6-16;;/h14-16,20H,4-13H2,1-3H3;2*1H
InChIKeyQABNOCJBELBPDC-UHFFFAOYSA-N
MW436.43 g/mol
LogP2.71
Rot. Bonds6

About 1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride

1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride (PubChem CID 119880709) has the molecular formula C19H35Cl2N5O2 and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
PubChem CID119880709
Molecular FormulaC19H35Cl2N5O2
Molecular Weight436.43 g/mol
Exact Mass435.22
IUPAC Name1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
SMILESCCc1noc(C(C)N2CCN(C(=O)CC(C)C3CCNCC3)CC2)n1.Cl.Cl
InChIInChI=1S/C19H33N5O2.2ClH/c1-4-17-21-19(26-22-17)15(3)23-9-11-24(12-10-23)18(25)13-14(2)16-5-7-20-8-6-16;;/h14-16,20H,4-13H2,1-3H3;2*1H
InChIKeyQABNOCJBELBPDC-UHFFFAOYSA-N
XLogP2.71
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclopentyl-1-[4-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]ethanone
CID 95327340
1-[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 94815780
[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride
CID 120941352
3-piperidin-4-yl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
CID 119669978
[1-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]methanol
CID 94405866
2-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]propanoic acid
CID 119135360
2-[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 94799308
3-[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 95283793
1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119744960
(2S)-2-amino-1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119880696
2-[4-[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 95282589
3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 119827988

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The IUPAC name of 1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride (CID 119880709) is 1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride is CCc1noc(C(C)N2CCN(C(=O)CC(C)C3CCNCC3)CC2)n1.Cl.Cl.
What is the InChIKey of 1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The InChIKey is QABNOCJBELBPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2.2ClH/c1-4-17-21-19(26-22-17)15(3)23-9-11-24(12-10-23)18(25)13-14(2)16-5-7-20-8-6-16;;/h14-16,20H,4-13H2,1-3H3;2*1H.
What are the key properties of 1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride has a molecular weight of 436.43 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119880709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).