N-[(2-chloro-3-pyridinyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

C17H21ClN4O3 — CID 56743043

About N-[(2-chloro-3-pyridinyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

N-[(2-chloro-3-pyridinyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide (PubChem CID 56743043) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is N-[(2-chloro-3-pyridinyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-3-pyridinyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 56743043
• Molecular Formula: C17H21ClN4O3
• Molecular Weight: 364.83 g/mol
• Exact Mass: 364.13
• IUPAC Name: N-[(2-chloro-3-pyridinyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• SMILES: CN(Cc1cccnc1Cl)C(=O)c1cc(CN2CCCC(O)C2)on1
• InChI: InChI=1S/C17H21ClN4O3/c1-21(9-12-4-2-6-19-16(12)18)17(24)15-8-14(25-20-15)11-22-7-3-5-13(23)10-22/h2,4,6,8,13,23H,3,5,7,9-11H2,1H3
• InChIKey: PSQQAVCTJXJZIA-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 82.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.83
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-pyridinyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(2-chloro-3-pyridinyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide (CID 56743043) is N-[(2-chloro-3-pyridinyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(2-chloro-3-pyridinyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(2-chloro-3-pyridinyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide is CN(Cc1cccnc1Cl)C(=O)c1cc(CN2CCCC(O)C2)on1.

What is the InChIKey of N-[(2-chloro-3-pyridinyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is PSQQAVCTJXJZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c1-21(9-12-4-2-6-19-16(12)18)17(24)15-8-14(25-20-15)11-22-7-3-5-13(23)10-22/h2,4,6,8,13,23H,3,5,7,9-11H2,1H3.

What are the key properties of N-[(2-chloro-3-pyridinyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide?

N-[(2-chloro-3-pyridinyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 364.83 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-3-pyridinyl)methyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 56743043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).