N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide

C23H27FN4O4 — CID 16812948

IUPACN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN4O4/c1-27-8-10-28(11-9-27)19(16-2-4-17(24)5-3-16)15-25-22(29)23(30)26-18-6-7-20-21(14-18)32-13-12-31-20/h2-7,14,19H,8-13,15H2,1H3,(H,25,29)(H,26,30)
InChIKeyWKSGSOABYULWHO-UHFFFAOYSA-N
MW442.49 g/mol
LogP1.64
Rot. Bonds5

About N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (PubChem CID 16812948) has the molecular formula C23H27FN4O4 and a molecular weight of 442.49 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
PubChem CID16812948
Molecular FormulaC23H27FN4O4
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN4O4/c1-27-8-10-28(11-9-27)19(16-2-4-17(24)5-3-16)15-25-22(29)23(30)26-18-6-7-20-21(14-18)32-13-12-31-20/h2-7,14,19H,8-13,15H2,1H3,(H,25,29)(H,26,30)
InChIKeyWKSGSOABYULWHO-UHFFFAOYSA-N
XLogP1.64
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(7-{[(2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-6-oxopiperazin-2-yl]methoxy}-1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide
CID 11330998
2-((2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl) amino)-N-(4-fluorophenyl)acetamide (35a)
CID 86766188
N-{2-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl]-ethyl}-4-fluoro-benzamide
CID 10430183
N-{2-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-2,6-dimethyl-piperazin-1-yl]-ethyl}-4-fluoro-benzamide
CID 44336170
CeMMEC13
CID 110694558
Ketopiperazine-based inhibitor, 2
CID 23644725
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpiperidin-1-yl)-2-phenylacetamide
CID 3240990
2-(4-benzylpiperidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2332755
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 1534538
N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-N'-(2-phenylethyl)ethane-1,2-diamide
CID 3154023
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylpiperidin-1-yl)acetamide
CID 3365341
N-[2-(4-fluorophenyl)ethyl]-N'-(3-methoxyphenyl)ethanediamide
CID 3691945

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (CID 16812948) is N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is CN1CCN(C(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)c2ccc(F)cc2)CC1.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The InChIKey is WKSGSOABYULWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O4/c1-27-8-10-28(11-9-27)19(16-2-4-17(24)5-3-16)15-25-22(29)23(30)26-18-6-7-20-21(14-18)32-13-12-31-20/h2-7,14,19H,8-13,15H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide has a molecular weight of 442.49 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is sourced from PubChem (CID 16812948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).