4-(4-benzylpiperazin-1-yl)-2-[6-(methylamino)-1-benzothiophen-3-yl]but-1-en-1-one;hydrochloride

C24H28ClN3OS — CID 90056627

IUPAC4-(4-benzylpiperazin-1-yl)-2-[6-(methylamino)-1-benzothiophen-3-yl]but-1-en-1-one;hydrochloride
SMILESCNc1ccc2c(C(=C=O)CCN3CCN(Cc4ccccc4)CC3)csc2c1.Cl
InChIInChI=1S/C24H27N3OS.ClH/c1-25-21-7-8-22-23(18-29-24(22)15-21)20(17-28)9-10-26-11-13-27(14-12-26)16-19-5-3-2-4-6-19;/h2-8,15,18,25H,9-14,16H2,1H3;1H
InChIKeyXFVCSADQMZIKJN-UHFFFAOYSA-N
MW442.03 g/mol
LogP4.79
Rot. Bonds7

About 4-(4-benzylpiperazin-1-yl)-2-[6-(methylamino)-1-benzothiophen-3-yl]but-1-en-1-one;hydrochloride

4-(4-benzylpiperazin-1-yl)-2-[6-(methylamino)-1-benzothiophen-3-yl]but-1-en-1-one;hydrochloride (PubChem CID 90056627) has the molecular formula C24H28ClN3OS and a molecular weight of 442.03 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-2-[6-(methylamino)-1-benzothiophen-3-yl]but-1-en-1-one;hydrochloride.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-2-[6-(methylamino)-1-benzothiophen-3-yl]but-1-en-1-one;hydrochloride
PubChem CID90056627
Molecular FormulaC24H28ClN3OS
Molecular Weight442.03 g/mol
Exact Mass441.16
IUPAC Name4-(4-benzylpiperazin-1-yl)-2-[6-(methylamino)-1-benzothiophen-3-yl]but-1-en-1-one;hydrochloride
SMILESCNc1ccc2c(C(=C=O)CCN3CCN(Cc4ccccc4)CC3)csc2c1.Cl
InChIInChI=1S/C24H27N3OS.ClH/c1-25-21-7-8-22-23(18-29-24(22)15-21)20(17-28)9-10-26-11-13-27(14-12-26)16-19-5-3-2-4-6-19;/h2-8,15,18,25H,9-14,16H2,1H3;1H
InChIKeyXFVCSADQMZIKJN-UHFFFAOYSA-N
XLogP4.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.03
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 172859519
4-(4-benzylpiperazin-1-yl)butan-2-one;ethane
CID 91431275
2-(1-benzothiophen-3-yl)-3-(4-phenylpiperazin-1-yl)prop-1-en-1-one
CID 90056760
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
3-(4-benzylpiperazin-1-yl)-1-(6-methoxy-1-benzothiophen-3-yl)propan-1-ol
CID 44602870
3-(4-benzylpiperazin-1-yl)-1-(3,5-dimethyl-1-benzothiophen-2-yl)propan-1-one;dihydrochloride
CID 10298554
4-(4-benzylpiperazin-1-yl)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 162648499
2-(1-benzothiophen-3-yl)-3-[[4-(2-phenylethyl)piperazin-1-yl]methyl]hept-1-en-1-one;hydrochloride
CID 87261846
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
4-benzyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 6470727
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 39302058

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-[6-(methylamino)-1-benzothiophen-3-yl]but-1-en-1-one;hydrochloride?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-[6-(methylamino)-1-benzothiophen-3-yl]but-1-en-1-one;hydrochloride (CID 90056627) is 4-(4-benzylpiperazin-1-yl)-2-[6-(methylamino)-1-benzothiophen-3-yl]but-1-en-1-one;hydrochloride.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-2-[6-(methylamino)-1-benzothiophen-3-yl]but-1-en-1-one;hydrochloride?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-2-[6-(methylamino)-1-benzothiophen-3-yl]but-1-en-1-one;hydrochloride is CNc1ccc2c(C(=C=O)CCN3CCN(Cc4ccccc4)CC3)csc2c1.Cl.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-2-[6-(methylamino)-1-benzothiophen-3-yl]but-1-en-1-one;hydrochloride?
The InChIKey is XFVCSADQMZIKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3OS.ClH/c1-25-21-7-8-22-23(18-29-24(22)15-21)20(17-28)9-10-26-11-13-27(14-12-26)16-19-5-3-2-4-6-19;/h2-8,15,18,25H,9-14,16H2,1H3;1H.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-2-[6-(methylamino)-1-benzothiophen-3-yl]but-1-en-1-one;hydrochloride?
4-(4-benzylpiperazin-1-yl)-2-[6-(methylamino)-1-benzothiophen-3-yl]but-1-en-1-one;hydrochloride has a molecular weight of 442.03 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-2-[6-(methylamino)-1-benzothiophen-3-yl]but-1-en-1-one;hydrochloride is sourced from PubChem (CID 90056627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).