N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(thiophen-2-ylmethyl)oxamide

C20H25FN4O2S — CID 18578291

IUPACN'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(thiophen-2-ylmethyl)oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)NCc2cccs2)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H25FN4O2S/c1-24-8-10-25(11-9-24)18(15-4-6-16(21)7-5-15)14-23-20(27)19(26)22-13-17-3-2-12-28-17/h2-7,12,18H,8-11,13-14H2,1H3,(H,22,26)(H,23,27)
InChIKeyXWDOASAJZQDISV-UHFFFAOYSA-N
MW404.51 g/mol
LogP1.61
Rot. Bonds6

About N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(thiophen-2-ylmethyl)oxamide

N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(thiophen-2-ylmethyl)oxamide (PubChem CID 18578291) has the molecular formula C20H25FN4O2S and a molecular weight of 404.51 g/mol. Its IUPAC name is N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(thiophen-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(thiophen-2-ylmethyl)oxamide
PubChem CID18578291
Molecular FormulaC20H25FN4O2S
Molecular Weight404.51 g/mol
Exact Mass404.17
IUPAC NameN'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(thiophen-2-ylmethyl)oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)NCc2cccs2)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H25FN4O2S/c1-24-8-10-25(11-9-24)18(15-4-6-16(21)7-5-15)14-23-20(27)19(26)22-13-17-3-2-12-28-17/h2-7,12,18H,8-11,13-14H2,1H3,(H,22,26)(H,23,27)
InChIKeyXWDOASAJZQDISV-UHFFFAOYSA-N
XLogP1.61
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.61
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-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(thiophen-2-ylmethyl)oxamide?
The IUPAC name of N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(thiophen-2-ylmethyl)oxamide (CID 18578291) is N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(thiophen-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(thiophen-2-ylmethyl)oxamide?
The canonical SMILES for N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(thiophen-2-ylmethyl)oxamide is CN1CCN(C(CNC(=O)C(=O)NCc2cccs2)c2ccc(F)cc2)CC1.
What is the InChIKey of N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(thiophen-2-ylmethyl)oxamide?
The InChIKey is XWDOASAJZQDISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2S/c1-24-8-10-25(11-9-24)18(15-4-6-16(21)7-5-15)14-23-20(27)19(26)22-13-17-3-2-12-28-17/h2-7,12,18H,8-11,13-14H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(thiophen-2-ylmethyl)oxamide?
N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(thiophen-2-ylmethyl)oxamide has a molecular weight of 404.51 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(thiophen-2-ylmethyl)oxamide is sourced from PubChem (CID 18578291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).