3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride

C21H28Cl2N2OS — CID 10159552

IUPAC3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride
SMILESCSc1ccc(C(=O)CCN2CCN(Cc3ccccc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H26N2OS.2ClH/c1-25-20-9-7-19(8-10-20)21(24)11-12-22-13-15-23(16-14-22)17-18-5-3-2-4-6-18;;/h2-10H,11-17H2,1H3;2*1H
InChIKeyQGTPAPQIKPTCRM-UHFFFAOYSA-N
MW427.44 g/mol
LogP4.64
Rot. Bonds7

About 3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride

3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride (PubChem CID 10159552) has the molecular formula C21H28Cl2N2OS and a molecular weight of 427.44 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride
PubChem CID10159552
Molecular FormulaC21H28Cl2N2OS
Molecular Weight427.44 g/mol
Exact Mass426.13
IUPAC Name3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride
SMILESCSc1ccc(C(=O)CCN2CCN(Cc3ccccc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H26N2OS.2ClH/c1-25-20-9-7-19(8-10-20)21(24)11-12-22-13-15-23(16-14-22)17-18-5-3-2-4-6-18;;/h2-10H,11-17H2,1H3;2*1H
InChIKeyQGTPAPQIKPTCRM-UHFFFAOYSA-N
XLogP4.64
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-benzylpiperazin-1-yl)-1-phenylpentan-1-one
CID 59229808
3-(4-benzylpiperazin-1-yl)-1-(3-fluorophenyl)propan-1-one
CID 10294335
4-(4-benzylpiperazin-1-yl)butan-2-one;ethane
CID 91431275
3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1-(4-iodophenyl)propan-1-one;dihydrochloride
CID 10142966
[4-[(4-methylsulfanylphenyl)methyl]piperazin-1-yl]-(4-phenylphenyl)methanone;oxalic acid
CID 17366305
3-(4-benzylpiperazin-1-yl)-1-[4-(4-nitrophenoxy)phenyl]propan-1-one
CID 10118742
3-(4-methylpiperazin-1-yl)-1-phenylpropan-1-one chloride
CID 21231581
1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 90483967
1-[(4-ethylphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2901181
1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-piperidin-1-ylpropan-1-one;dihydrochloride
CID 19375517
1-(4-methylsulfanylphenyl)-2-phenylsulfanylethanone
CID 43413317
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene
CID 161175426

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride (CID 10159552) is 3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride is CSc1ccc(C(=O)CCN2CCN(Cc3ccccc3)CC2)cc1.Cl.Cl.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride?
The InChIKey is QGTPAPQIKPTCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS.2ClH/c1-25-20-9-7-19(8-10-20)21(24)11-12-22-13-15-23(16-14-22)17-18-5-3-2-4-6-18;;/h2-10H,11-17H2,1H3;2*1H.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride?
3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride has a molecular weight of 427.44 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)propan-1-one;dihydrochloride is sourced from PubChem (CID 10159552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).