1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride

C15H23BrCl2N4OS — CID 119941169

IUPAC1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C15H21BrN4OS.2ClH/c16-12-1-2-14(18-10-12)19-4-6-20(7-5-19)15(21)9-13-11-22-8-3-17-13;;/h1-2,10,13,17H,3-9,11H2;2*1H
InChIKeyQATNBBXPAVQALS-UHFFFAOYSA-N
MW458.25 g/mol
LogP2.43
Rot. Bonds3

About 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride

1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride (PubChem CID 119941169) has the molecular formula C15H23BrCl2N4OS and a molecular weight of 458.25 g/mol. Its IUPAC name is 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
PubChem CID119941169
Molecular FormulaC15H23BrCl2N4OS
Molecular Weight458.25 g/mol
Exact Mass456.02
IUPAC Name1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C15H21BrN4OS.2ClH/c16-12-1-2-14(18-10-12)19-4-6-20(7-5-19)15(21)9-13-11-22-8-3-17-13;;/h1-2,10,13,17H,3-9,11H2;2*1H
InChIKeyQATNBBXPAVQALS-UHFFFAOYSA-N
XLogP2.43
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-thiomorpholin-3-ylmethanone
CID 82897958
N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2-thiomorpholin-3-ylacetamide
CID 119941781
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119936677
1-piperidin-1-yl-2-thiomorpholin-3-ylethanone
CID 66423001
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119940676
N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-2-thiomorpholin-3-ylacetamide
CID 119942596
1-[4-(4-hydroxybenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119937036
1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119941928
1-(4-acetyl-1,4-diazepan-1-yl)-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119934846
1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119940612
1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119937606
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119937115

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The IUPAC name of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride (CID 119941169) is 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The canonical SMILES for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride is Cl.Cl.O=C(CC1CSCCN1)N1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The InChIKey is QATNBBXPAVQALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4OS.2ClH/c16-12-1-2-14(18-10-12)19-4-6-20(7-5-19)15(21)9-13-11-22-8-3-17-13;;/h1-2,10,13,17H,3-9,11H2;2*1H.
What are the key properties of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride has a molecular weight of 458.25 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride is sourced from PubChem (CID 119941169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).