[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride

C16H29Cl2N5O3 — CID 120941352

IUPAC[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride
SMILESCCc1noc(C(C)N2CCN(C(=O)[C@H]3NCCO[C@@H]3C)CC2)n1.Cl.Cl
InChIInChI=1S/C16H27N5O3.2ClH/c1-4-13-18-15(24-19-13)11(2)20-6-8-21(9-7-20)16(22)14-12(3)23-10-5-17-14;;/h11-12,14,17H,4-10H2,1-3H3;2*1H/t11?,12-,14+;;/m1../s1
InChIKeyVPUMZLUBDMCWHW-ZMSLWVCKSA-N
MW410.35 g/mol
LogP1.06
Rot. Bonds4

About [4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride

[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride (PubChem CID 120941352) has the molecular formula C16H29Cl2N5O3 and a molecular weight of 410.35 g/mol. Its IUPAC name is [4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride
PubChem CID120941352
Molecular FormulaC16H29Cl2N5O3
Molecular Weight410.35 g/mol
Exact Mass409.16
IUPAC Name[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride
SMILESCCc1noc(C(C)N2CCN(C(=O)[C@H]3NCCO[C@@H]3C)CC2)n1.Cl.Cl
InChIInChI=1S/C16H27N5O3.2ClH/c1-4-13-18-15(24-19-13)11(2)20-6-8-21(9-7-20)16(22)14-12(3)23-10-5-17-14;;/h11-12,14,17H,4-10H2,1-3H3;2*1H/t11?,12-,14+;;/m1../s1
InChIKeyVPUMZLUBDMCWHW-ZMSLWVCKSA-N
XLogP1.06
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride?
The IUPAC name of [4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride (CID 120941352) is [4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride.
What is the SMILES notation for [4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride?
The canonical SMILES for [4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride is CCc1noc(C(C)N2CCN(C(=O)[C@H]3NCCO[C@@H]3C)CC2)n1.Cl.Cl.
What is the InChIKey of [4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride?
The InChIKey is VPUMZLUBDMCWHW-ZMSLWVCKSA-N. The full InChI is InChI=1S/C16H27N5O3.2ClH/c1-4-13-18-15(24-19-13)11(2)20-6-8-21(9-7-20)16(22)14-12(3)23-10-5-17-14;;/h11-12,14,17H,4-10H2,1-3H3;2*1H/t11?,12-,14+;;/m1../s1.
What are the key properties of [4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride?
[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride has a molecular weight of 410.35 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;dihydrochloride is sourced from PubChem (CID 120941352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).