4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one

C23H28N4O2S — CID 9415491

IUPAC4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCCOc1ccccc1N1CCN(C(=O)CCCSc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C23H28N4O2S/c1-2-29-21-11-6-5-10-20(21)26-13-15-27(16-14-26)22(28)12-7-17-30-23-24-18-8-3-4-9-19(18)25-23/h3-6,8-11H,2,7,12-17H2,1H3,(H,24,25)
InChIKeyBGCZHTQUSXUCEQ-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.18
Rot. Bonds8

About 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one

4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one (PubChem CID 9415491) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one
PubChem CID9415491
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCCOc1ccccc1N1CCN(C(=O)CCCSc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C23H28N4O2S/c1-2-29-21-11-6-5-10-20(21)26-13-15-27(16-14-26)22(28)12-7-17-30-23-24-18-8-3-4-9-19(18)25-23/h3-6,8-11H,2,7,12-17H2,1H3,(H,24,25)
InChIKeyBGCZHTQUSXUCEQ-UHFFFAOYSA-N
XLogP4.18
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 8007506
4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]butan-1-one
CID 9117203
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 78888251
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135554900
2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 4810972
tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate
CID 9068973
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 42742442
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086317
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 3640937
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 9415450
1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
CID 156635306

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one (CID 9415491) is 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one is CCOc1ccccc1N1CCN(C(=O)CCCSc2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one?
The InChIKey is BGCZHTQUSXUCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-2-29-21-11-6-5-10-20(21)26-13-15-27(16-14-26)22(28)12-7-17-30-23-24-18-8-3-4-9-19(18)25-23/h3-6,8-11H,2,7,12-17H2,1H3,(H,24,25).
What are the key properties of 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one?
4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 424.57 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 9415491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).