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

C19H22ClFN4O2S — CID 53325756

IUPACN'-(4-chloro-3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c2cccs2)CC1
InChIInChI=1S/C19H22ClFN4O2S/c1-24-6-8-25(9-7-24)16(17-3-2-10-28-17)12-22-18(26)19(27)23-13-4-5-14(20)15(21)11-13/h2-5,10-11,16H,6-9,12H2,1H3,(H,22,26)(H,23,27)
InChIKeyWAMBMFGJKGZVEY-UHFFFAOYSA-N
MW424.93 g/mol
LogP2.58
Rot. Bonds5

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

N'-(4-chloro-3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]oxamide (PubChem CID 53325756) has the molecular formula C19H22ClFN4O2S and a molecular weight of 424.93 g/mol. Its IUPAC name is N'-(4-chloro-3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(4-chloro-3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]oxamide
PubChem CID53325756
Molecular FormulaC19H22ClFN4O2S
Molecular Weight424.93 g/mol
Exact Mass424.11
IUPAC NameN'-(4-chloro-3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c2cccs2)CC1
InChIInChI=1S/C19H22ClFN4O2S/c1-24-6-8-25(9-7-24)16(17-3-2-10-28-17)12-22-18(26)19(27)23-13-4-5-14(20)15(21)11-13/h2-5,10-11,16H,6-9,12H2,1H3,(H,22,26)(H,23,27)
InChIKeyWAMBMFGJKGZVEY-UHFFFAOYSA-N
XLogP2.58
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-[1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]acetamide
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N-(3,5-dichlorophenyl)-2-(thiophen-2-ylmethylamino)propanamide
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Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]oxamide?
The IUPAC name of N'-(4-chloro-3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]oxamide (CID 53325756) is N'-(4-chloro-3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]oxamide.
What is the SMILES notation for N'-(4-chloro-3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]oxamide?
The canonical SMILES for N'-(4-chloro-3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]oxamide is CN1CCN(C(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c2cccs2)CC1.
What is the InChIKey of N'-(4-chloro-3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]oxamide?
The InChIKey is WAMBMFGJKGZVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O2S/c1-24-6-8-25(9-7-24)16(17-3-2-10-28-17)12-22-18(26)19(27)23-13-4-5-14(20)15(21)11-13/h2-5,10-11,16H,6-9,12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N'-(4-chloro-3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]oxamide?
N'-(4-chloro-3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]oxamide has a molecular weight of 424.93 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-3-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]oxamide is sourced from PubChem (CID 53325756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).