N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide

C27H31N5O3 — CID 40773845

IUPACN-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)NC[C@H](c2cccnc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N5O3/c1-35-24-11-9-21(10-12-24)18-29-26(33)27(34)30-20-25(22-6-5-13-28-19-22)32-16-14-31(15-17-32)23-7-3-2-4-8-23/h2-13,19,25H,14-18,20H2,1H3,(H,29,33)(H,30,34)/t25-/m1/s1
InChIKeyXOBQMRNXWZGJKI-RUZDIDTESA-N
MW473.58 g/mol
LogP2.39
Rot. Bonds8

About N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide

N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide (PubChem CID 40773845) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
PubChem CID40773845
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC NameN-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)NC[C@H](c2cccnc2)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N5O3/c1-35-24-11-9-21(10-12-24)18-29-26(33)27(34)30-20-25(22-6-5-13-28-19-22)32-16-14-31(15-17-32)23-7-3-2-4-8-23/h2-13,19,25H,14-18,20H2,1H3,(H,29,33)(H,30,34)/t25-/m1/s1
InChIKeyXOBQMRNXWZGJKI-RUZDIDTESA-N
XLogP2.39
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methoxyphenyl)methyl]-N'-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 40773843
N'-(4-methoxyphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517357
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 27554903
2-methyl-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]propanamide
CID 3503405
2-fluoro-N-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzamide
CID 27443394
N'-(2-methoxyphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517370
N-benzyl-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)oxamide
CID 22517260
N'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 40773895
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]cyclohexanecarboxamide
CID 3240844
N'-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-2-ylmethyl)oxamide
CID 27564120
N'-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517366
N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 43996766

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide (CID 40773845) is N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide is COc1ccc(CNC(=O)C(=O)NC[C@H](c2cccnc2)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
The InChIKey is XOBQMRNXWZGJKI-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31N5O3/c1-35-24-11-9-21(10-12-24)18-29-26(33)27(34)30-20-25(22-6-5-13-28-19-22)32-16-14-31(15-17-32)23-7-3-2-4-8-23/h2-13,19,25H,14-18,20H2,1H3,(H,29,33)(H,30,34)/t25-/m1/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide has a molecular weight of 473.58 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide is sourced from PubChem (CID 40773845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).