1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride

C15H27Cl2N5O2S — CID 119942042

IUPAC1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
SMILESCc1noc(C(C)N2CCN(C(=O)CC3CSCCN3)CC2)n1.Cl.Cl
InChIInChI=1S/C15H25N5O2S.2ClH/c1-11(15-17-12(2)18-22-15)19-4-6-20(7-5-19)14(21)9-13-10-23-8-3-16-13;;/h11,13,16H,3-10H2,1-2H3;2*1H
InChIKeyVLFWROWXGAOFGS-UHFFFAOYSA-N
MW412.39 g/mol
LogP1.52
Rot. Bonds4

About 1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride

1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride (PubChem CID 119942042) has the molecular formula C15H27Cl2N5O2S and a molecular weight of 412.39 g/mol. Its IUPAC name is 1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
PubChem CID119942042
Molecular FormulaC15H27Cl2N5O2S
Molecular Weight412.39 g/mol
Exact Mass411.13
IUPAC Name1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
SMILESCc1noc(C(C)N2CCN(C(=O)CC3CSCCN3)CC2)n1.Cl.Cl
InChIInChI=1S/C15H25N5O2S.2ClH/c1-11(15-17-12(2)18-22-15)19-4-6-20(7-5-19)14(21)9-13-10-23-8-3-16-13;;/h11,13,16H,3-10H2,1-2H3;2*1H
InChIKeyVLFWROWXGAOFGS-UHFFFAOYSA-N
XLogP1.52
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-1-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethanone
CID 94161851
2-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 95158999
1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119934846
2-(2-methoxyethylamino)-1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethanone
CID 119880650
1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119940612
1-(azetidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 130547018
4-(methylamino)-1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-1-one
CID 119880602
1-piperidin-1-yl-2-thiomorpholin-3-ylethanone
CID 66423001
1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119941928
1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119937606
2-(4-chlorophenyl)-1-[4-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethanone
CID 94028444
2-(4-chlorophenyl)-1-[4-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethanone
CID 94028443

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The IUPAC name of 1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride (CID 119942042) is 1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride.
What is the SMILES notation for 1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The canonical SMILES for 1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride is Cc1noc(C(C)N2CCN(C(=O)CC3CSCCN3)CC2)n1.Cl.Cl.
What is the InChIKey of 1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The InChIKey is VLFWROWXGAOFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2S.2ClH/c1-11(15-17-12(2)18-22-15)19-4-6-20(7-5-19)14(21)9-13-10-23-8-3-16-13;;/h11,13,16H,3-10H2,1-2H3;2*1H.
What are the key properties of 1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride has a molecular weight of 412.39 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride is sourced from PubChem (CID 119942042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).