2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one

C26H38N2O4S — CID 143906707

IUPAC2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one
SMILESCCCCCCCCC12CC1=CC(=O)S2.COc1ccc(N2CCN(C(=O)CO)CC2)cc1
InChIInChI=1S/C13H18N2O3.C13H20OS/c1-18-12-4-2-11(3-5-12)14-6-8-15(9-7-14)13(17)10-16;1-2-3-4-5-6-7-8-13-10-11(13)9-12(14)15-13/h2-5,16H,6-10H2,1H3;9H,2-8,10H2,1H3
InChIKeyLICCZEPWUKWHRX-UHFFFAOYSA-N
MW474.67 g/mol
LogP4.42
Rot. Bonds10

About 2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one

2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one (PubChem CID 143906707) has the molecular formula C26H38N2O4S and a molecular weight of 474.67 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one.

Molecular Properties

Compound Name2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one
PubChem CID143906707
Molecular FormulaC26H38N2O4S
Molecular Weight474.67 g/mol
Exact Mass474.26
IUPAC Name2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one
SMILESCCCCCCCCC12CC1=CC(=O)S2.COc1ccc(N2CCN(C(=O)CO)CC2)cc1
InChIInChI=1S/C13H18N2O3.C13H20OS/c1-18-12-4-2-11(3-5-12)14-6-8-15(9-7-14)13(17)10-16;1-2-3-4-5-6-7-8-13-10-11(13)9-12(14)15-13/h2-5,16H,6-10H2,1H3;9H,2-8,10H2,1H3
InChIKeyLICCZEPWUKWHRX-UHFFFAOYSA-N
XLogP4.42
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one 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

5-methyl-4-[2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethoxy]-5-octylthiophen-2-one
CID 90364649
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(propylamino)ethanone
CID 60648289
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxohexanamide
CID 113097929
3-(dipropylamino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109033107
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
2-ethyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]hexan-1-one
CID 17217120
1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109018165
2-(4-methoxyphenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
CID 9253973
5-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297855

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one?
The IUPAC name of 2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one (CID 143906707) is 2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one.
What is the SMILES notation for 2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one?
The canonical SMILES for 2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one is CCCCCCCCC12CC1=CC(=O)S2.COc1ccc(N2CCN(C(=O)CO)CC2)cc1.
What is the InChIKey of 2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one?
The InChIKey is LICCZEPWUKWHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.C13H20OS/c1-18-12-4-2-11(3-5-12)14-6-8-15(9-7-14)13(17)10-16;1-2-3-4-5-6-7-8-13-10-11(13)9-12(14)15-13/h2-5,16H,6-10H2,1H3;9H,2-8,10H2,1H3.
What are the key properties of 2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one?
2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one has a molecular weight of 474.67 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;1-octyl-2-thiabicyclo[3.1.0]hex-4-en-3-one is sourced from PubChem (CID 143906707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).