(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one

C21H25N2OS+ — CID 2399633

IUPAC(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2OS/c1-25-20-10-7-18(8-11-20)9-12-21(24)23-15-13-22(14-16-23)17-19-5-3-2-4-6-19/h2-12H,13-17H2,1H3/p+1/b12-9+
InChIKeyRYOWXBGIDPRJTM-FMIVXFBMSA-O
MW353.51 g/mol
LogP2.35
Rot. Bonds5

About (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 2399633) has the molecular formula C21H25N2OS+ and a molecular weight of 353.51 g/mol. Its IUPAC name is (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID2399633
Molecular FormulaC21H25N2OS+
Molecular Weight353.51 g/mol
Exact Mass353.17
IUPAC Name(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C/C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2OS/c1-25-20-10-7-18(8-11-20)9-12-21(24)23-15-13-22(14-16-23)17-19-5-3-2-4-6-19/h2-12H,13-17H2,1H3/p+1/b12-9+
InChIKeyRYOWXBGIDPRJTM-FMIVXFBMSA-O
XLogP2.35
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylphenyl)-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9022374
1-(4-acetylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 154772812
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 9338805
(E)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 8925260
(E)-1-[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-phenylsulfanylprop-2-en-1-one
CID 9077269
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9105645
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
(E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9226079
(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 2168516
(E)-3-(3-methylphenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9181591
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9181743

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 2399633) is (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(/C=C/C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is RYOWXBGIDPRJTM-FMIVXFBMSA-O. The full InChI is InChI=1S/C21H24N2OS/c1-25-20-10-7-18(8-11-20)9-12-21(24)23-15-13-22(14-16-23)17-19-5-3-2-4-6-19/h2-12H,13-17H2,1H3/p+1/b12-9+.
What are the key properties of (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 353.51 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 2399633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).