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

C17H24ClN3OS — CID 119940677

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CC2CSCCN2)CC1
InChIInChI=1S/C17H24ClN3OS/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
InChIKeyKJZRHLKQOFUSDA-UHFFFAOYSA-N
MW353.92 g/mol
LogP2.39
Rot. Bonds3

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

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone (PubChem CID 119940677) has the molecular formula C17H24ClN3OS and a molecular weight of 353.92 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
PubChem CID119940677
Molecular FormulaC17H24ClN3OS
Molecular Weight353.92 g/mol
Exact Mass353.13
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CC2CSCCN2)CC1
InChIInChI=1S/C17H24ClN3OS/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
InChIKeyKJZRHLKQOFUSDA-UHFFFAOYSA-N
XLogP2.39
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.92
LogP ≤ 52.39
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;dihydrochloride
CID 119940676
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
1-(azetidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 130547018
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119829106
1-[4-(4-hydroxybenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119937036
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
7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one
CID 119829060
[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 11934624
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 11934625

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone (CID 119940677) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone is Cc1ccc(Cl)cc1N1CCN(C(=O)CC2CSCCN2)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone?
The InChIKey is KJZRHLKQOFUSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3OS/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.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone has a molecular weight of 353.92 g/mol, XLogP of 2.39, 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 is sourced from PubChem (CID 119940677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).