1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride

C18H25Cl2N3O2S — CID 119936677

IUPAC1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)CC2CSCCN2)CC1
InChIInChI=1S/C18H24ClN3O2S.ClH/c19-15-3-1-14(2-4-15)11-17(23)21-6-8-22(9-7-21)18(24)12-16-13-25-10-5-20-16;/h1-4,16,20H,5-13H2;1H
InChIKeyAHWXXQMMVIVNBV-UHFFFAOYSA-N
MW418.39 g/mol
LogP2.07
Rot. Bonds4

About 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride

1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride (PubChem CID 119936677) has the molecular formula C18H25Cl2N3O2S and a molecular weight of 418.39 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
PubChem CID119936677
Molecular FormulaC18H25Cl2N3O2S
Molecular Weight418.39 g/mol
Exact Mass417.10
IUPAC Name1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)CC2CSCCN2)CC1
InChIInChI=1S/C18H24ClN3O2S.ClH/c19-15-3-1-14(2-4-15)11-17(23)21-6-8-22(9-7-21)18(24)12-16-13-25-10-5-20-16;/h1-4,16,20H,5-13H2;1H
InChIKeyAHWXXQMMVIVNBV-UHFFFAOYSA-N
XLogP2.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 52.07
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-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119940677
1-(azetidin-1-yl)-2-thiomorpholin-3-ylethanone
CID 130547018
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119938052
N-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-2-thiomorpholin-3-ylacetamide
CID 119936357
1-piperidin-1-yl-2-thiomorpholin-3-ylethanone
CID 66423001
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-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119937606
1-(4-benzhydrylpiperazin-1-yl)-2-thiomorpholin-3-ylethanone;dihydrochloride
CID 119940612
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119937115

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The IUPAC name of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride (CID 119936677) is 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride.
What is the SMILES notation for 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The canonical SMILES for 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride is Cl.O=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)CC2CSCCN2)CC1.
What is the InChIKey of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
The InChIKey is AHWXXQMMVIVNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2S.ClH/c19-15-3-1-14(2-4-15)11-17(23)21-6-8-22(9-7-21)18(24)12-16-13-25-10-5-20-16;/h1-4,16,20H,5-13H2;1H.
What are the key properties of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride?
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride has a molecular weight of 418.39 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride is sourced from PubChem (CID 119936677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).