N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide

C27H29N5O4 — CID 92680998

IUPACN'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
SMILESO=C(NC[C@@H](c1cccnc1)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C27H29N5O4/c33-26(27(34)30-22-8-9-24-25(15-22)36-19-35-24)29-17-23(21-7-4-10-28-16-21)32-13-11-31(12-14-32)18-20-5-2-1-3-6-20/h1-10,15-16,23H,11-14,17-19H2,(H,29,33)(H,30,34)/t23-/m0/s1
InChIKeyVSWBNLDPPONRHH-QHCPKHFHSA-N
MW487.56 g/mol
LogP2.42
Rot. Bonds7

About N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide

N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide (PubChem CID 92680998) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
PubChem CID92680998
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
SMILESO=C(NC[C@@H](c1cccnc1)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C27H29N5O4/c33-26(27(34)30-22-8-9-24-25(15-22)36-19-35-24)29-17-23(21-7-4-10-28-16-21)32-13-11-31(12-14-32)18-20-5-2-1-3-6-20/h1-10,15-16,23H,11-14,17-19H2,(H,29,33)(H,30,34)/t23-/m0/s1
InChIKeyVSWBNLDPPONRHH-QHCPKHFHSA-N
XLogP2.42
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-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'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 95043704
N-[(2S)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-fluorophenyl)oxamide
CID 92680983
N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N'-(4-methylphenyl)oxamide
CID 92680974
N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide
CID 44902015
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-phenyloxamide
CID 7285765
N'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517373
N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 7192437
N'-(4-ethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517366
N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(2-phenylethyl)oxamide
CID 51631275
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'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide (CID 92680998) is N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide is O=C(NC[C@@H](c1cccnc1)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
The InChIKey is VSWBNLDPPONRHH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29N5O4/c33-26(27(34)30-22-8-9-24-25(15-22)36-19-35-24)29-17-23(21-7-4-10-28-16-21)32-13-11-31(12-14-32)18-20-5-2-1-3-6-20/h1-10,15-16,23H,11-14,17-19H2,(H,29,33)(H,30,34)/t23-/m0/s1.
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide?
N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide has a molecular weight of 487.56 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-(4-benzylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide is sourced from PubChem (CID 92680998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).