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

C25H26N6O4 — CID 41181125

IUPACN'-(3-nitrophenyl)-N-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
SMILESO=C(NC[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H26N6O4/c32-24(25(33)28-20-7-4-10-22(16-20)31(34)35)27-18-23(19-6-5-11-26-17-19)30-14-12-29(13-15-30)21-8-2-1-3-9-21/h1-11,16-17,23H,12-15,18H2,(H,27,32)(H,28,33)/t23-/m0/s1
InChIKeyXLKQSHXPDAAJDW-QHCPKHFHSA-N
MW474.52 g/mol
LogP2.61
Rot. Bonds7

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

N'-(3-nitrophenyl)-N-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide (PubChem CID 41181125) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is N'-(3-nitrophenyl)-N-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(3-nitrophenyl)-N-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
PubChem CID41181125
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC NameN'-(3-nitrophenyl)-N-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
SMILESO=C(NC[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H26N6O4/c32-24(25(33)28-20-7-4-10-22(16-20)31(34)35)27-18-23(19-6-5-11-26-17-19)30-14-12-29(13-15-30)21-8-2-1-3-9-21/h1-11,16-17,23H,12-15,18H2,(H,27,32)(H,28,33)/t23-/m0/s1
InChIKeyXLKQSHXPDAAJDW-QHCPKHFHSA-N
XLogP2.61
TPSA120.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517373
N'-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517366
N'-(4-methoxyphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517357
2-methyl-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]propanamide
CID 3503405
N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]-N'-(3-nitrophenyl)oxamide
CID 16932326
N'-(2-methoxyphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517370
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-nitrophenyl)oxamide
CID 30774166
N-(2-morpholin-4-ylethyl)-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 27564085
N'-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-2-ylmethyl)oxamide
CID 27564120
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-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide
CID 26843459

Frequently Asked Questions

What is the IUPAC name of N'-(3-nitrophenyl)-N-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
The IUPAC name of N'-(3-nitrophenyl)-N-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide (CID 41181125) is N'-(3-nitrophenyl)-N-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide.
What is the SMILES notation for N'-(3-nitrophenyl)-N-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
The canonical SMILES for N'-(3-nitrophenyl)-N-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide is O=C(NC[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-(3-nitrophenyl)-N-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
The InChIKey is XLKQSHXPDAAJDW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N6O4/c32-24(25(33)28-20-7-4-10-22(16-20)31(34)35)27-18-23(19-6-5-11-26-17-19)30-14-12-29(13-15-30)21-8-2-1-3-9-21/h1-11,16-17,23H,12-15,18H2,(H,27,32)(H,28,33)/t23-/m0/s1.
What are the key properties of N'-(3-nitrophenyl)-N-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
N'-(3-nitrophenyl)-N-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide has a molecular weight of 474.52 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-nitrophenyl)-N-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide is sourced from PubChem (CID 41181125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).