2-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride

C15H22Cl2N2OS — CID 120570751

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride
SMILESCC1NCCN(C(=O)CSCc2cccc(Cl)c2)C1C.Cl
InChIInChI=1S/C15H21ClN2OS.ClH/c1-11-12(2)18(7-6-17-11)15(19)10-20-9-13-4-3-5-14(16)8-13;/h3-5,8,11-12,17H,6-7,9-10H2,1-2H3;1H
InChIKeyZPBZICKIAQDBMK-UHFFFAOYSA-N
MW349.33 g/mol
LogP3.20
Rot. Bonds4

About 2-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride

2-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 120570751) has the molecular formula C15H22Cl2N2OS and a molecular weight of 349.33 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID120570751
Molecular FormulaC15H22Cl2N2OS
Molecular Weight349.33 g/mol
Exact Mass348.08
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride
SMILESCC1NCCN(C(=O)CSCc2cccc(Cl)c2)C1C.Cl
InChIInChI=1S/C15H21ClN2OS.ClH/c1-11-12(2)18(7-6-17-11)15(19)10-20-9-13-4-3-5-14(16)8-13;/h3-5,8,11-12,17H,6-7,9-10H2,1-2H3;1H
InChIKeyZPBZICKIAQDBMK-UHFFFAOYSA-N
XLogP3.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102785794
4-(3,4-dichlorophenyl)-1-(2,3-dimethylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120572031
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 78778947
[3-[(dimethylamino)methyl]phenyl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
CID 120571367
[1-(3-chlorophenyl)pyrazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572924
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 55345654
2-[(3-chlorophenyl)methylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 112791423
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119593293
methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
CID 112733586
2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119488406
[2-(2,4-dichlorophenyl)cyclopropyl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120570451
3-(2,5-difluorophenyl)-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120569523

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride (CID 120570751) is 2-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride is CC1NCCN(C(=O)CSCc2cccc(Cl)c2)C1C.Cl.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is ZPBZICKIAQDBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS.ClH/c1-11-12(2)18(7-6-17-11)15(19)10-20-9-13-4-3-5-14(16)8-13;/h3-5,8,11-12,17H,6-7,9-10H2,1-2H3;1H.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride?
2-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 349.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 120570751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).