2-(4-benzylpiperazin-1-yl)-1-[2-(4-methoxyphenyl)sulfanylphenyl]ethanone;dihydrochloride

C26H30Cl2N2O2S — CID 134122159

IUPAC2-(4-benzylpiperazin-1-yl)-1-[2-(4-methoxyphenyl)sulfanylphenyl]ethanone;dihydrochloride
SMILESCOc1ccc(Sc2ccccc2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C26H28N2O2S.2ClH/c1-30-22-11-13-23(14-12-22)31-26-10-6-5-9-24(26)25(29)20-28-17-15-27(16-18-28)19-21-7-3-2-4-8-21;;/h2-14H,15-20H2,1H3;2*1H
InChIKeyKGUYAWCSWPUNET-UHFFFAOYSA-N
MW505.51 g/mol
LogP5.69
Rot. Bonds8

About 2-(4-benzylpiperazin-1-yl)-1-[2-(4-methoxyphenyl)sulfanylphenyl]ethanone;dihydrochloride

2-(4-benzylpiperazin-1-yl)-1-[2-(4-methoxyphenyl)sulfanylphenyl]ethanone;dihydrochloride (PubChem CID 134122159) has the molecular formula C26H30Cl2N2O2S and a molecular weight of 505.51 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1-[2-(4-methoxyphenyl)sulfanylphenyl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1-[2-(4-methoxyphenyl)sulfanylphenyl]ethanone;dihydrochloride
PubChem CID134122159
Molecular FormulaC26H30Cl2N2O2S
Molecular Weight505.51 g/mol
Exact Mass504.14
IUPAC Name2-(4-benzylpiperazin-1-yl)-1-[2-(4-methoxyphenyl)sulfanylphenyl]ethanone;dihydrochloride
SMILESCOc1ccc(Sc2ccccc2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C26H28N2O2S.2ClH/c1-30-22-11-13-23(14-12-22)31-26-10-6-5-9-24(26)25(29)20-28-17-15-27(16-18-28)19-21-7-3-2-4-8-21;;/h2-14H,15-20H2,1H3;2*1H
InChIKeyKGUYAWCSWPUNET-UHFFFAOYSA-N
XLogP5.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.51
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)ethanone
CID 51057854
1-(4-benzylpiperazin-1-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43908594
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 9129867
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9130410
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9130407
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
2-(4-benzylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 28806
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 39983244
N-[2-(difluoromethylsulfanyl)phenyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130652
4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 4851320
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-[2-(4-methoxyphenyl)sulfanylphenyl]ethanone;dihydrochloride?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-[2-(4-methoxyphenyl)sulfanylphenyl]ethanone;dihydrochloride (CID 134122159) is 2-(4-benzylpiperazin-1-yl)-1-[2-(4-methoxyphenyl)sulfanylphenyl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1-[2-(4-methoxyphenyl)sulfanylphenyl]ethanone;dihydrochloride?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1-[2-(4-methoxyphenyl)sulfanylphenyl]ethanone;dihydrochloride is COc1ccc(Sc2ccccc2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1.Cl.Cl.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1-[2-(4-methoxyphenyl)sulfanylphenyl]ethanone;dihydrochloride?
The InChIKey is KGUYAWCSWPUNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S.2ClH/c1-30-22-11-13-23(14-12-22)31-26-10-6-5-9-24(26)25(29)20-28-17-15-27(16-18-28)19-21-7-3-2-4-8-21;;/h2-14H,15-20H2,1H3;2*1H.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1-[2-(4-methoxyphenyl)sulfanylphenyl]ethanone;dihydrochloride?
2-(4-benzylpiperazin-1-yl)-1-[2-(4-methoxyphenyl)sulfanylphenyl]ethanone;dihydrochloride has a molecular weight of 505.51 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-1-[2-(4-methoxyphenyl)sulfanylphenyl]ethanone;dihydrochloride is sourced from PubChem (CID 134122159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).