N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide

C22H27FN4O3 — CID 30632079

IUPACN-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide
SMILESCOc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)c1
InChIInChI=1S/C22H27FN4O3/c1-26-10-12-27(13-11-26)20(16-6-8-17(23)9-7-16)15-24-21(28)22(29)25-18-4-3-5-19(14-18)30-2/h3-9,14,20H,10-13,15H2,1-2H3,(H,24,28)(H,25,29)/t20-/m1/s1
InChIKeyYWCBBRZISQIJRG-HXUWFJFHSA-N
MW414.48 g/mol
LogP1.88
Rot. Bonds6

About N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide

N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide (PubChem CID 30632079) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide
PubChem CID30632079
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC NameN-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide
SMILESCOc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)c1
InChIInChI=1S/C22H27FN4O3/c1-26-10-12-27(13-11-26)20(16-6-8-17(23)9-7-16)15-24-21(28)22(29)25-18-4-3-5-19(14-18)30-2/h3-9,14,20H,10-13,15H2,1-2H3,(H,24,28)(H,25,29)/t20-/m1/s1
InChIKeyYWCBBRZISQIJRG-HXUWFJFHSA-N
XLogP1.88
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.88
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

N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(3-methoxyphenyl)methyl]oxamide
CID 43990693
N'-(3-methoxyphenyl)-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 16802024
N'-(4-methoxyphenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 8670123
N'-(3,4-dimethylphenyl)-N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30632170
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30632372
N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-methylphenyl)oxamide
CID 30632006
N'-(3,4-dimethylphenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30631544
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30631305
N'-(3-methoxyphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932385
N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-methyloxamide
CID 18578296
N'-(3-methoxyphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949298
N'-(3-methoxyphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949294

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide?
The IUPAC name of N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide (CID 30632079) is N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide?
The canonical SMILES for N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide is COc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(F)cc2)N2CCN(C)CC2)c1.
What is the InChIKey of N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide?
The InChIKey is YWCBBRZISQIJRG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-26-10-12-27(13-11-26)20(16-6-8-17(23)9-7-16)15-24-21(28)22(29)25-18-4-3-5-19(14-18)30-2/h3-9,14,20H,10-13,15H2,1-2H3,(H,24,28)(H,25,29)/t20-/m1/s1.
What are the key properties of N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide?
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide has a molecular weight of 414.48 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide is sourced from PubChem (CID 30632079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).