2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone

C20H30N2O3S — CID 60594601

IUPAC2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
SMILESCCCCc1ccc(CC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C20H30N2O3S/c1-2-3-4-17-5-7-18(8-6-17)15-20(23)22-12-10-21(11-13-22)19-9-14-26(24,25)16-19/h5-8,19H,2-4,9-16H2,1H3
InChIKeySFYVNDXLEISQOW-UHFFFAOYSA-N
MW378.54 g/mol
LogP1.90
Rot. Bonds6

About 2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone

2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone (PubChem CID 60594601) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
PubChem CID60594601
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
SMILESCCCCc1ccc(CC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C20H30N2O3S/c1-2-3-4-17-5-7-18(8-6-17)15-20(23)22-12-10-21(11-13-22)19-9-14-26(24,25)16-19/h5-8,19H,2-4,9-16H2,1H3
InChIKeySFYVNDXLEISQOW-UHFFFAOYSA-N
XLogP1.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 134033973
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone
CID 47719992
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 95579695
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 55385193
2-(4-butylphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 43393419
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 78809037
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092
2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 8620858
2-(4-butylphenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119403589
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 85026741
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 85026674
N-[1-[2-(4-butylphenyl)acetyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46443319

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone (CID 60594601) is 2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone is CCCCc1ccc(CC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The InChIKey is SFYVNDXLEISQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-2-3-4-17-5-7-18(8-6-17)15-20(23)22-12-10-21(11-13-22)19-9-14-26(24,25)16-19/h5-8,19H,2-4,9-16H2,1H3.
What are the key properties of 2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone has a molecular weight of 378.54 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 60594601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).