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

C27H31N5O2 — CID 92680974

IUPACN-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N5O2/c1-21-9-11-24(12-10-21)30-27(34)26(33)29-19-25(23-8-5-13-28-18-23)32-16-14-31(15-17-32)20-22-6-3-2-4-7-22/h2-13,18,25H,14-17,19-20H2,1H3,(H,29,33)(H,30,34)/t25-/m0/s1
InChIKeyMQWFCPZWXCFFEH-VWLOTQADSA-N
MW457.58 g/mol
LogP3.00
Rot. Bonds7

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

N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide (PubChem CID 92680974) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide
PubChem CID92680974
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H31N5O2/c1-21-9-11-24(12-10-21)30-27(34)26(33)29-19-25(23-8-5-13-28-18-23)32-16-14-31(15-17-32)20-22-6-3-2-4-7-22/h2-13,18,25H,14-17,19-20H2,1H3,(H,29,33)(H,30,34)/t25-/m0/s1
InChIKeyMQWFCPZWXCFFEH-VWLOTQADSA-N
XLogP3.00
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.00
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-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide
CID 92680983
N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 92680998
N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide
CID 94793790
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
N'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517373
N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(2-phenylethyl)oxamide
CID 51631275
N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 7087530
N'-(4-fluorophenyl)-N-[(2R)-2-morpholin-4-yl-2-pyridin-3-ylethyl]oxamide
CID 92680930
N-benzyl-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)oxamide
CID 22517260
N'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 95043708
N'-(3-fluoro-4-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 22517408

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide?
The IUPAC name of N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide (CID 92680974) is N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide.
What is the SMILES notation for N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide?
The canonical SMILES for N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)NC[C@@H](c2cccnc2)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide?
The InChIKey is MQWFCPZWXCFFEH-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-21-9-11-24(12-10-21)30-27(34)26(33)29-19-25(23-8-5-13-28-18-23)32-16-14-31(15-17-32)20-22-6-3-2-4-7-22/h2-13,18,25H,14-17,19-20H2,1H3,(H,29,33)(H,30,34)/t25-/m0/s1.
What are the key properties of N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide?
N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide has a molecular weight of 457.58 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide is sourced from PubChem (CID 92680974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).