(4-benzylpiperazin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone

C20H24N2O2S — CID 1124072

IUPAC(4-benzylpiperazin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
SMILESCOc1cc(SC)ccc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H24N2O2S/c1-24-19-14-17(25-2)8-9-18(19)20(23)22-12-10-21(11-13-22)15-16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3
InChIKeyJPHIBABDESXKFX-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.38
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone

(4-benzylpiperazin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone (PubChem CID 1124072) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
PubChem CID1124072
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name(4-benzylpiperazin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
SMILESCOc1cc(SC)ccc1C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H24N2O2S/c1-24-19-14-17(25-2)8-9-18(19)20(23)22-12-10-21(11-13-22)15-16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3
InChIKeyJPHIBABDESXKFX-UHFFFAOYSA-N
XLogP3.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

JX401
CID 1126109
2-methoxy-4-(methylsulfanyl)-N-[2-(morpholin-4-yl)ethyl]benzamide
CID 748516
1-[4-(2-Methoxy-benzoyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 787279
N-benzyl-2-methoxy-4-methylsulfanyl-N-phenylbenzamide
CID 24671646
1-[2-Methoxy-4-(methylsulfanyl)benzoyl]-4-(2-methoxyphenyl)piperazine
CID 1147568
[2-Methoxy-4-(methylsulfanyl)phenyl](3-methylpiperidin-1-yl)methanone
CID 2890365
N-cyclohexyl-2-methoxy-4-(methylsulfanyl)benzamide
CID 842497
[4-Methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25256089
[4-Methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone
CID 59447390
[4-Methylsulfonyl-2-(trifluoromethoxy)phenyl]-[4-[1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone
CID 72301648
N-[2-(4-fluorophenoxy)ethyl]-2-methoxy-4-(methylsulfanyl)benzamide
CID 614253
(2,6-Dimethoxyphenyl){4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}methanone
CID 660716

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone (CID 1124072) is (4-benzylpiperazin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone is COc1cc(SC)ccc1C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone?
The InChIKey is JPHIBABDESXKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-24-19-14-17(25-2)8-9-18(19)20(23)22-12-10-21(11-13-22)15-16-6-4-3-5-7-16/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of (4-benzylpiperazin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone?
(4-benzylpiperazin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone has a molecular weight of 356.49 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 1124072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).