[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[6-(4-methylsulfanylphenyl)naphthalen-2-yl]methanone

C25H28N2O2S — CID 172655751

IUPAC[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[6-(4-methylsulfanylphenyl)naphthalen-2-yl]methanone
SMILESCSc1ccc(-c2ccc3cc(C(=O)N4CCN(C)C(CCO)C4)ccc3c2)cc1
InChIInChI=1S/C25H28N2O2S/c1-26-12-13-27(17-23(26)11-14-28)25(29)22-6-5-20-15-19(3-4-21(20)16-22)18-7-9-24(30-2)10-8-18/h3-10,15-16,23,28H,11-14,17H2,1-2H3
InChIKeyIISKFXPDASZCMT-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.37
Rot. Bonds5

About [3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[6-(4-methylsulfanylphenyl)naphthalen-2-yl]methanone

[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[6-(4-methylsulfanylphenyl)naphthalen-2-yl]methanone (PubChem CID 172655751) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is [3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[6-(4-methylsulfanylphenyl)naphthalen-2-yl]methanone.

Molecular Properties

Compound Name[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[6-(4-methylsulfanylphenyl)naphthalen-2-yl]methanone
PubChem CID172655751
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[6-(4-methylsulfanylphenyl)naphthalen-2-yl]methanone
SMILESCSc1ccc(-c2ccc3cc(C(=O)N4CCN(C)C(CCO)C4)ccc3c2)cc1
InChIInChI=1S/C25H28N2O2S/c1-26-12-13-27(17-23(26)11-14-28)25(29)22-6-5-20-15-19(3-4-21(20)16-22)18-7-9-24(30-2)10-8-18/h3-10,15-16,23,28H,11-14,17H2,1-2H3
InChIKeyIISKFXPDASZCMT-UHFFFAOYSA-N
XLogP4.37
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[6-(4-methylsulfanylphenyl)naphthalen-2-yl]methanone with MolForge

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Related Compounds

[4-(3-fluoro-4-hydroxyphenyl)phenyl]-[(3R)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
CID 126432795
[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(1H-indol-6-yl)phenyl]methanone
CID 118769094
[3-(2-aminoethoxy)phenyl]-[(3R)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
CID 126428666
[3-(2-ethoxyethoxy)phenyl]-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
CID 135107435
[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 95860613
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 43415619
[3-(hydroxymethyl)-4-methylpiperazin-1-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 77082052
(3-chloro-4-hydroxyphenyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 55218173
[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[3-(4-fluorophenyl)phenyl]methanone
CID 118779614
[(3S)-4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1-methylindol-6-yl)methanone
CID 97205546
[(3R)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[1-(2-methoxyphenyl)pyrazol-4-yl]methanone
CID 95885542
(2-amino-4-phenylpyrimidin-5-yl)-[(3S)-3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methanone
CID 95869933

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[6-(4-methylsulfanylphenyl)naphthalen-2-yl]methanone?
The IUPAC name of [3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[6-(4-methylsulfanylphenyl)naphthalen-2-yl]methanone (CID 172655751) is [3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[6-(4-methylsulfanylphenyl)naphthalen-2-yl]methanone.
What is the SMILES notation for [3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[6-(4-methylsulfanylphenyl)naphthalen-2-yl]methanone?
The canonical SMILES for [3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[6-(4-methylsulfanylphenyl)naphthalen-2-yl]methanone is CSc1ccc(-c2ccc3cc(C(=O)N4CCN(C)C(CCO)C4)ccc3c2)cc1.
What is the InChIKey of [3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[6-(4-methylsulfanylphenyl)naphthalen-2-yl]methanone?
The InChIKey is IISKFXPDASZCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-26-12-13-27(17-23(26)11-14-28)25(29)22-6-5-20-15-19(3-4-21(20)16-22)18-7-9-24(30-2)10-8-18/h3-10,15-16,23,28H,11-14,17H2,1-2H3.
What are the key properties of [3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[6-(4-methylsulfanylphenyl)naphthalen-2-yl]methanone?
[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[6-(4-methylsulfanylphenyl)naphthalen-2-yl]methanone has a molecular weight of 420.58 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[6-(4-methylsulfanylphenyl)naphthalen-2-yl]methanone is sourced from PubChem (CID 172655751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).