1-[4-(oxan-4-yl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride

C15H29Cl2N3O2S — CID 119942338

IUPAC1-[4-(oxan-4-yl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C15H27N3O2S.2ClH/c19-15(11-13-12-21-10-3-16-13)18-6-4-17(5-7-18)14-1-8-20-9-2-14;;/h13-14,16H,1-12H2;2*1H
InChIKeyIRMPZPJAPHGIBT-UHFFFAOYSA-N
MW386.39 g/mol
LogP1.25
Rot. Bonds3

About 1-[4-(oxan-4-yl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride

1-[4-(oxan-4-yl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride (PubChem CID 119942338) has the molecular formula C15H29Cl2N3O2S and a molecular weight of 386.39 g/mol. Its IUPAC name is 1-[4-(oxan-4-yl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(oxan-4-yl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
PubChem CID119942338
Molecular FormulaC15H29Cl2N3O2S
Molecular Weight386.39 g/mol
Exact Mass385.14
IUPAC Name1-[4-(oxan-4-yl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)N1CCN(C2CCOCC2)CC1
InChIInChI=1S/C15H27N3O2S.2ClH/c19-15(11-13-12-21-10-3-16-13)18-6-4-17(5-7-18)14-1-8-20-9-2-14;;/h13-14,16H,1-12H2;2*1H
InChIKeyIRMPZPJAPHGIBT-UHFFFAOYSA-N
XLogP1.25
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-cyclopentylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119941029
1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119942490
1-(azetidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 130547018
1-piperidin-1-yl-2-thiomorpholin-3-ylethanone
CID 66423001
1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119934846
1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119941928
1-(3-piperidin-1-ylpyrrolidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 66422097
1-[4-(oxan-4-yl)piperazin-1-yl]-2-piperidin-4-ylethanone
CID 131933898
1-(4-propylpiperidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 66420113
1-(4-cyclopentyloxypiperidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 119938389
1-(4-methylazepan-1-yl)-2-thiomorpholin-3-ylethanone
CID 66421900
1-(4-cyclobutylpiperazin-1-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119887210

Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxan-4-yl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The IUPAC name of 1-[4-(oxan-4-yl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride (CID 119942338) is 1-[4-(oxan-4-yl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(oxan-4-yl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The canonical SMILES for 1-[4-(oxan-4-yl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride is Cl.Cl.O=C(CC1CSCCN1)N1CCN(C2CCOCC2)CC1.
What is the InChIKey of 1-[4-(oxan-4-yl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The InChIKey is IRMPZPJAPHGIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S.2ClH/c19-15(11-13-12-21-10-3-16-13)18-6-4-17(5-7-18)14-1-8-20-9-2-14;;/h13-14,16H,1-12H2;2*1H.
What are the key properties of 1-[4-(oxan-4-yl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
1-[4-(oxan-4-yl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride has a molecular weight of 386.39 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxan-4-yl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride is sourced from PubChem (CID 119942338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).