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

C17H26Cl3N3OS — CID 119940676

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CC2CSCCN2)CC1.Cl.Cl
InChIInChI=1S/C17H24ClN3OS.2ClH/c1-13-2-3-14(18)10-16(13)20-5-7-21(8-6-20)17(22)11-15-12-23-9-4-19-15;;/h2-3,10,15,19H,4-9,11-12H2,1H3;2*1H
InChIKeyBLGGWHBSRQSZGE-UHFFFAOYSA-N
MW426.84 g/mol
LogP3.24
Rot. Bonds3

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

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride (PubChem CID 119940676) has the molecular formula C17H26Cl3N3OS and a molecular weight of 426.84 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
PubChem CID119940676
Molecular FormulaC17H26Cl3N3OS
Molecular Weight426.84 g/mol
Exact Mass425.09
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CC2CSCCN2)CC1.Cl.Cl
InChIInChI=1S/C17H24ClN3OS.2ClH/c1-13-2-3-14(18)10-16(13)20-5-7-21(8-6-20)17(22)11-15-12-23-9-4-19-15;;/h2-3,10,15,19H,4-9,11-12H2,1H3;2*1H
InChIKeyBLGGWHBSRQSZGE-UHFFFAOYSA-N
XLogP3.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.84
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119940677
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119936677
1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119937606
3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119829106
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
1-(azetidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 130547018
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119941169
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119829102
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
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120631405
1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119940612

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride (CID 119940676) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride is Cc1ccc(Cl)cc1N1CCN(C(=O)CC2CSCCN2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
The InChIKey is BLGGWHBSRQSZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3OS.2ClH/c1-13-2-3-14(18)10-16(13)20-5-7-21(8-6-20)17(22)11-15-12-23-9-4-19-15;;/h2-3,10,15,19H,4-9,11-12H2,1H3;2*1H.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride has a molecular weight of 426.84 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;dihydrochloride is sourced from PubChem (CID 119940676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).