N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide

C21H28N6O2 — CID 7087530

IUPACN'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
SMILESCCN1CCN([C@@H](CNC(=O)C(=O)NCc2cccnc2)c2cccnc2)CC1
InChIInChI=1S/C21H28N6O2/c1-2-26-9-11-27(12-10-26)19(18-6-4-8-23-15-18)16-25-21(29)20(28)24-14-17-5-3-7-22-13-17/h3-8,13,15,19H,2,9-12,14,16H2,1H3,(H,24,28)(H,25,29)/t19-/m0/s1
InChIKeyJSEGDJVIGALRCF-IBGZPJMESA-N
MW396.50 g/mol
LogP0.59
Rot. Bonds7

About N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide

N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide (PubChem CID 7087530) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
PubChem CID7087530
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC NameN'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
SMILESCCN1CCN([C@@H](CNC(=O)C(=O)NCc2cccnc2)c2cccnc2)CC1
InChIInChI=1S/C21H28N6O2/c1-2-26-9-11-27(12-10-26)19(18-6-4-8-23-15-18)16-25-21(29)20(28)24-14-17-5-3-7-22-13-17/h3-8,13,15,19H,2,9-12,14,16H2,1H3,(H,24,28)(H,25,29)/t19-/m0/s1
InChIKeyJSEGDJVIGALRCF-IBGZPJMESA-N
XLogP0.59
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 50.59
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'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 7087516
N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(2-phenylethyl)oxamide
CID 51631275
N'-[(2S)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 92766710
N-benzyl-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)oxamide
CID 22517260
N-[(2S)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-4-methoxybenzamide
CID 92680834
N'-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 7644945
N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 43996766
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 27554903
N-[(4-methoxyphenyl)methyl]-N'-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 40773843
N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 40773845
N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide
CID 92680974
N'-(2-hydroxypropyl)-N-(pyridin-3-ylmethyl)oxamide
CID 44998654

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide?
The IUPAC name of N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide (CID 7087530) is N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide.
What is the SMILES notation for N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide?
The canonical SMILES for N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide is CCN1CCN([C@@H](CNC(=O)C(=O)NCc2cccnc2)c2cccnc2)CC1.
What is the InChIKey of N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide?
The InChIKey is JSEGDJVIGALRCF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28N6O2/c1-2-26-9-11-27(12-10-26)19(18-6-4-8-23-15-18)16-25-21(29)20(28)24-14-17-5-3-7-22-13-17/h3-8,13,15,19H,2,9-12,14,16H2,1H3,(H,24,28)(H,25,29)/t19-/m0/s1.
What are the key properties of N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide?
N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide has a molecular weight of 396.50 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide is sourced from PubChem (CID 7087530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).