2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one

C16H24N2O3S — CID 78761813

IUPAC2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCCCCSC(C)C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C16H24N2O3S/c1-3-4-12-22-13(2)15(19)17-7-9-18(10-8-17)16(20)14-6-5-11-21-14/h5-6,11,13H,3-4,7-10,12H2,1-2H3
InChIKeyUFYRQRGRBDZHLR-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.49
Rot. Bonds6

About 2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one

2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 78761813) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID78761813
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCCCCSC(C)C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C16H24N2O3S/c1-3-4-12-22-13(2)15(19)17-7-9-18(10-8-17)16(20)14-6-5-11-21-14/h5-6,11,13H,3-4,7-10,12H2,1-2H3
InChIKeyUFYRQRGRBDZHLR-UHFFFAOYSA-N
XLogP2.49
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796817
furan-2-yl-(4-pentan-2-ylpiperazin-1-yl)methanone
CID 156542085
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119673057
furan-2-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 21026314
2-butyl-6-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyridazin-3-one
CID 42161962
N-butan-2-yl-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide
CID 108941800
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 78791450
(2S)-N-ethyl-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide
CID 8549233
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632
3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxo-N-pentylpropanamide
CID 108950784
N-butyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111166854
N-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-pentylbenzamide
CID 5170853

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one (CID 78761813) is 2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one is CCCCSC(C)C(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is UFYRQRGRBDZHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-3-4-12-22-13(2)15(19)17-7-9-18(10-8-17)16(20)14-6-5-11-21-14/h5-6,11,13H,3-4,7-10,12H2,1-2H3.
What are the key properties of 2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 324.45 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 78761813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).