(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-phenylsulfanylprop-2-en-1-one

C21H25N2O2S+ — CID 9077269

IUPAC(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-phenylsulfanylprop-2-en-1-one
SMILESCOc1ccc(C[NH+]2CCN(C(=O)/C=C/Sc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O2S/c1-25-19-9-7-18(8-10-19)17-22-12-14-23(15-13-22)21(24)11-16-26-20-5-3-2-4-6-20/h2-11,16H,12-15,17H2,1H3/p+1/b16-11+
InChIKeyPUMUBGSXIPCNDJ-LFIBNONCSA-O
MW369.51 g/mol
LogP2.23
Rot. Bonds6

About (E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-phenylsulfanylprop-2-en-1-one

(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-phenylsulfanylprop-2-en-1-one (PubChem CID 9077269) has the molecular formula C21H25N2O2S+ and a molecular weight of 369.51 g/mol. Its IUPAC name is (E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-phenylsulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-phenylsulfanylprop-2-en-1-one
PubChem CID9077269
Molecular FormulaC21H25N2O2S+
Molecular Weight369.51 g/mol
Exact Mass369.16
IUPAC Name(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-phenylsulfanylprop-2-en-1-one
SMILESCOc1ccc(C[NH+]2CCN(C(=O)/C=C/Sc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O2S/c1-25-19-9-7-18(8-10-19)17-22-12-14-23(15-13-22)21(24)11-16-26-20-5-3-2-4-6-20/h2-11,16H,12-15,17H2,1H3/p+1/b16-11+
InChIKeyPUMUBGSXIPCNDJ-LFIBNONCSA-O
XLogP2.23
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
(2-fluorophenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3348086
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 2399633
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 9338805
(2S)-2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-morpholin-4-yl-2-phenylethanone
CID 9130673
[3-(methoxymethyl)-1-benzofuran-2-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9077159
5-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbonyl]-2-(2-phenylethyl)isoindole-1,3-dione
CID 172640834
[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]-(3-methoxyphenyl)methanone
CID 4744212
1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
CID 4748185
(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
CID 9041611
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8796976
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-phenylsulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-phenylsulfanylprop-2-en-1-one (CID 9077269) is (E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-phenylsulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-phenylsulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-phenylsulfanylprop-2-en-1-one is COc1ccc(C[NH+]2CCN(C(=O)/C=C/Sc3ccccc3)CC2)cc1.
What is the InChIKey of (E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-phenylsulfanylprop-2-en-1-one?
The InChIKey is PUMUBGSXIPCNDJ-LFIBNONCSA-O. The full InChI is InChI=1S/C21H24N2O2S/c1-25-19-9-7-18(8-10-19)17-22-12-14-23(15-13-22)21(24)11-16-26-20-5-3-2-4-6-20/h2-11,16H,12-15,17H2,1H3/p+1/b16-11+.
What are the key properties of (E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-phenylsulfanylprop-2-en-1-one?
(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-phenylsulfanylprop-2-en-1-one has a molecular weight of 369.51 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-phenylsulfanylprop-2-en-1-one is sourced from PubChem (CID 9077269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).