2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride

C19H24Cl2N2OS — CID 44723853

IUPAC2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride
SMILESCN1CCN(CC(=O)c2ccc(Sc3ccccc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C19H22N2OS.2ClH/c1-20-11-13-21(14-12-20)15-19(22)16-7-9-18(10-8-16)23-17-5-3-2-4-6-17;;/h2-10H,11-15H2,1H3;2*1H
InChIKeyWAGWIOSDRDNVSX-UHFFFAOYSA-N
MW399.39 g/mol
LogP4.11
Rot. Bonds5

About 2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride

2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride (PubChem CID 44723853) has the molecular formula C19H24Cl2N2OS and a molecular weight of 399.39 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride
PubChem CID44723853
Molecular FormulaC19H24Cl2N2OS
Molecular Weight399.39 g/mol
Exact Mass398.10
IUPAC Name2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride
SMILESCN1CCN(CC(=O)c2ccc(Sc3ccccc3)cc2)CC1.Cl.Cl
InChIInChI=1S/C19H22N2OS.2ClH/c1-20-11-13-21(14-12-20)15-19(22)16-7-9-18(10-8-16)23-17-5-3-2-4-6-17;;/h2-10H,11-15H2,1H3;2*1H
InChIKeyWAGWIOSDRDNVSX-UHFFFAOYSA-N
XLogP4.11
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylpiperazin-1-yl)-1-(2-phenylsulfanylphenyl)ethanone
CID 51057854
N-methyl-2-(4-methylpiperazin-1-yl)-N-(4-phenylsulfanylphenyl)acetamide
CID 12734396
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861612
N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]acetamide
CID 14852210
2-(4-methylpiperazin-1-yl)-1-[4-[5-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]pentyl]phenyl]ethanone
CID 170861790
N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]-3-phenylpropanamide
CID 110314943
2-(4-methylpiperazin-1-yl)-1-(1-phenacylpyridin-1-ium-3-yl)ethanone
CID 170861315
2-(1,3-dihydroisoindol-2-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62206768
2-(4-ethylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 43227541
5-[2-(4-methylpiperazin-1-yl)acetyl]pyridine-2-carboxylic acid
CID 170861345
2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 82052175

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride (CID 44723853) is 2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride is CN1CCN(CC(=O)c2ccc(Sc3ccccc3)cc2)CC1.Cl.Cl.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride?
The InChIKey is WAGWIOSDRDNVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2OS.2ClH/c1-20-11-13-21(14-12-20)15-19(22)16-7-9-18(10-8-16)23-17-5-3-2-4-6-17;;/h2-10H,11-15H2,1H3;2*1H.
What are the key properties of 2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride?
2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride has a molecular weight of 399.39 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-1-(4-phenylsulfanylphenyl)ethanone;dihydrochloride is sourced from PubChem (CID 44723853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).