N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)oxamide

C15H12ClN3O4 — CID 44999738

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C15H12ClN3O4/c16-13-10(2-1-5-17-13)19-15(21)14(20)18-7-9-3-4-11-12(6-9)23-8-22-11/h1-6H,7-8H2,(H,18,20)(H,19,21)
InChIKeyYHKRVHYTMXQULH-UHFFFAOYSA-N
MW333.73 g/mol
LogP1.72
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)oxamide (PubChem CID 44999738) has the molecular formula C15H12ClN3O4 and a molecular weight of 333.73 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)oxamide
PubChem CID44999738
Molecular FormulaC15H12ClN3O4
Molecular Weight333.73 g/mol
Exact Mass333.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C15H12ClN3O4/c16-13-10(2-1-5-17-13)19-15(21)14(20)18-7-9-3-4-11-12(6-9)23-8-22-11/h1-6H,7-8H2,(H,18,20)(H,19,21)
InChIKeyYHKRVHYTMXQULH-UHFFFAOYSA-N
XLogP1.72
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)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-ylmethyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108508618
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-chloro-2-fluorophenyl)oxamide
CID 44999501
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-N'-(5-chloro-2-methylphenyl)oxamide
CID 7585438
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-morpholin-4-ylphenyl)oxamide
CID 108508569
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methyl-2-pyridinyl)oxamide
CID 44999955
N-(1,3-benzodioxol-5-ylmethyl)-3-bromopyridine-2-carboxamide
CID 107518056
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-chloro-3-pyridinyl)propanamide
CID 9444454
N'-(2-chloro-3-pyridinyl)-N-[(2-fluorophenyl)methyl]oxamide
CID 108520475
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
N'-(3-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 2989792

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)oxamide (CID 44999738) is N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)oxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1cccnc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)oxamide?
The InChIKey is YHKRVHYTMXQULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O4/c16-13-10(2-1-5-17-13)19-15(21)14(20)18-7-9-3-4-11-12(6-9)23-8-22-11/h1-6H,7-8H2,(H,18,20)(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)oxamide has a molecular weight of 333.73 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-chloro-3-pyridinyl)oxamide is sourced from PubChem (CID 44999738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).