1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperazine;oxalic acid

C17H25ClN2O5S — CID 2923533

IUPAC1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperazine;oxalic acid
SMILESCN1CCN(CCOCCSc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H23ClN2OS.C2H2O4/c1-17-6-8-18(9-7-17)10-11-19-12-13-20-15-4-2-14(16)3-5-15;3-1(4)2(5)6/h2-5H,6-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyLURMIKIFNACIBF-UHFFFAOYSA-N
MW404.92 g/mol
LogP1.85
Rot. Bonds7

About 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperazine;oxalic acid

1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperazine;oxalic acid (PubChem CID 2923533) has the molecular formula C17H25ClN2O5S and a molecular weight of 404.92 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperazine;oxalic acid
PubChem CID2923533
Molecular FormulaC17H25ClN2O5S
Molecular Weight404.92 g/mol
Exact Mass404.12
IUPAC Name1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperazine;oxalic acid
SMILESCN1CCN(CCOCCSc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C15H23ClN2OS.C2H2O4/c1-17-6-8-18(9-7-17)10-11-19-12-13-20-15-4-2-14(16)3-5-15;3-1(4)2(5)6/h2-5H,6-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyLURMIKIFNACIBF-UHFFFAOYSA-N
XLogP1.85
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[2-(2-phenylsulfanylethoxy)ethyl]piperazine
CID 2992878
1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine
CID 2299558
1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]piperidine
CID 2582694
(2S,6S)-4-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,6-dimethylmorpholine
CID 2182895
1-[2-[2-(4-ethylphenoxy)ethoxy]ethyl]-4-methylpiperazine;oxalic acid
CID 2888407
1-methyl-4-[2-[2-(2-methylphenoxy)ethoxy]ethyl]piperazine;oxalic acid
CID 2888787
1-ethyl-4-(4-phenylsulfanylbutyl)piperazine;oxalic acid
CID 2961167
1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid
CID 2924081
ethyl 1-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-4-carboxylate;hydrochloride
CID 6461141
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 29132971
1-methyl-4-[3-(4-methylphenyl)sulfanylpropyl]piperazine;hydrochloride
CID 2992853
diethyl 2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propanedioate
CID 2923934

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperazine;oxalic acid?
The IUPAC name of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperazine;oxalic acid (CID 2923533) is 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperazine;oxalic acid.
What is the SMILES notation for 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperazine;oxalic acid?
The canonical SMILES for 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperazine;oxalic acid is CN1CCN(CCOCCSc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperazine;oxalic acid?
The InChIKey is LURMIKIFNACIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2OS.C2H2O4/c1-17-6-8-18(9-7-17)10-11-19-12-13-20-15-4-2-14(16)3-5-15;3-1(4)2(5)6/h2-5H,6-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperazine;oxalic acid?
1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperazine;oxalic acid has a molecular weight of 404.92 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-4-methylpiperazine;oxalic acid is sourced from PubChem (CID 2923533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).