N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide

C20H23F3N4O2S — CID 16932325

IUPACN-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)c2ccsc2)CC1
InChIInChI=1S/C20H23F3N4O2S/c1-26-6-8-27(9-7-26)17(14-5-10-30-13-14)12-24-18(28)19(29)25-16-4-2-3-15(11-16)20(21,22)23/h2-5,10-11,13,17H,6-9,12H2,1H3,(H,24,28)(H,25,29)
InChIKeySBIJAKCZYZJJNU-UHFFFAOYSA-N
MW440.49 g/mol
LogP2.81
Rot. Bonds5

About N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide

N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide (PubChem CID 16932325) has the molecular formula C20H23F3N4O2S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
PubChem CID16932325
Molecular FormulaC20H23F3N4O2S
Molecular Weight440.49 g/mol
Exact Mass440.15
IUPAC NameN-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)c2ccsc2)CC1
InChIInChI=1S/C20H23F3N4O2S/c1-26-6-8-27(9-7-26)17(14-5-10-30-13-14)12-24-18(28)19(29)25-16-4-2-3-15(11-16)20(21,22)23/h2-5,10-11,13,17H,6-9,12H2,1H3,(H,24,28)(H,25,29)
InChIKeySBIJAKCZYZJJNU-UHFFFAOYSA-N
XLogP2.81
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide (CID 16932325) is N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide is CN1CCN(C(CNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)c2ccsc2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is SBIJAKCZYZJJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2S/c1-26-6-8-27(9-7-26)17(14-5-10-30-13-14)12-24-18(28)19(29)25-16-4-2-3-15(11-16)20(21,22)23/h2-5,10-11,13,17H,6-9,12H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide?
N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 440.49 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-[3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 16932325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).