3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride

C17H22Cl2N4OS — CID 120877447

IUPAC3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4OS.ClH/c1-21-9-8-20-17(21)15-12-19-7-10-22(15)16(23)6-11-24-14-4-2-13(18)3-5-14;/h2-5,8-9,15,19H,6-7,10-12H2,1H3;1H
InChIKeyHARJOXPEWHGZSE-UHFFFAOYSA-N
MW401.36 g/mol
LogP3.15
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride

3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 120877447) has the molecular formula C17H22Cl2N4OS and a molecular weight of 401.36 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
PubChem CID120877447
Molecular FormulaC17H22Cl2N4OS
Molecular Weight401.36 g/mol
Exact Mass400.09
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCl.Cn1ccnc1C1CNCCN1C(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN4OS.ClH/c1-21-9-8-20-17(21)15-12-19-7-10-22(15)16(23)6-11-24-14-4-2-13(18)3-5-14;/h2-5,8-9,15,19H,6-7,10-12H2,1H3;1H
InChIKeyHARJOXPEWHGZSE-UHFFFAOYSA-N
XLogP3.15
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 120879518
3-(2-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120878635
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride
CID 120878619
2-(2,6-dichlorophenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120880473
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 120878807
2-(3,4-dichlorophenoxy)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120880841
3-(2-chloro-4-fluorophenoxy)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one
CID 120880856
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione;hydrochloride
CID 120878639
2-(3-chlorophenoxy)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
CID 120879486
2-(2-fluorophenyl)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120879127
3-(2,3-dimethylphenoxy)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120880399
1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride
CID 120880193

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride (CID 120877447) is 3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride is Cl.Cn1ccnc1C1CNCCN1C(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is HARJOXPEWHGZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4OS.ClH/c1-21-9-8-20-17(21)15-12-19-7-10-22(15)16(23)6-11-24-14-4-2-13(18)3-5-14;/h2-5,8-9,15,19H,6-7,10-12H2,1H3;1H.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride?
3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 401.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 120877447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).