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

C28H33N5O3 — CID 40773895

IUPACN'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
SMILESCOc1ccccc1N1CCN([C@H](CNC(=O)C(=O)NCc2ccc(C)cc2)c2cccnc2)CC1
InChIInChI=1S/C28H33N5O3/c1-21-9-11-22(12-10-21)18-30-27(34)28(35)31-20-25(23-6-5-13-29-19-23)33-16-14-32(15-17-33)24-7-3-4-8-26(24)36-2/h3-13,19,25H,14-18,20H2,1-2H3,(H,30,34)(H,31,35)/t25-/m1/s1
InChIKeyZXSXVZAHGXVJLM-RUZDIDTESA-N
MW487.60 g/mol
LogP2.69
Rot. Bonds8

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

N'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide (PubChem CID 40773895) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is N'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
PubChem CID40773895
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC NameN'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
SMILESCOc1ccccc1N1CCN([C@H](CNC(=O)C(=O)NCc2ccc(C)cc2)c2cccnc2)CC1
InChIInChI=1S/C28H33N5O3/c1-21-9-11-22(12-10-21)18-30-27(34)28(35)31-20-25(23-6-5-13-29-19-23)33-16-14-32(15-17-33)24-7-3-4-8-26(24)36-2/h3-13,19,25H,14-18,20H2,1-2H3,(H,30,34)(H,31,35)/t25-/m1/s1
InChIKeyZXSXVZAHGXVJLM-RUZDIDTESA-N
XLogP2.69
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.69
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-[(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-[(4-methylphenyl)methyl]oxamide
CID 26843439
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 27554903
N'-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 40773943
N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide
CID 94793790
N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 7087516
N'-(2-methoxyphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517370
4-fluoro-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]benzenesulfonamide
CID 16806785
N-benzyl-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)oxamide
CID 22517260
N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 7087530
N'-[2-(3-methoxyphenyl)-2-morpholin-4-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 18589221

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide?
The IUPAC name of N'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide (CID 40773895) is N'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide.
What is the SMILES notation for N'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide?
The canonical SMILES for N'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide is COc1ccccc1N1CCN([C@H](CNC(=O)C(=O)NCc2ccc(C)cc2)c2cccnc2)CC1.
What is the InChIKey of N'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide?
The InChIKey is ZXSXVZAHGXVJLM-RUZDIDTESA-N. The full InChI is InChI=1S/C28H33N5O3/c1-21-9-11-22(12-10-21)18-30-27(34)28(35)31-20-25(23-6-5-13-29-19-23)33-16-14-32(15-17-33)24-7-3-4-8-26(24)36-2/h3-13,19,25H,14-18,20H2,1-2H3,(H,30,34)(H,31,35)/t25-/m1/s1.
What are the key properties of N'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide?
N'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide has a molecular weight of 487.60 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide is sourced from PubChem (CID 40773895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).