N-[4-[5-(2-chlorophenyl)-4-[[oxido(propan-2-yl)amino]methyl]-1,3-oxazol-2-yl]-5-methyl-2-pyridinyl]acetamide

C21H22ClN4O3- — CID 163798895

About N-[4-[5-(2-chlorophenyl)-4-[[oxido(propan-2-yl)amino]methyl]-1,3-oxazol-2-yl]-5-methyl-2-pyridinyl]acetamide

N-[4-[5-(2-chlorophenyl)-4-[[oxido(propan-2-yl)amino]methyl]-1,3-oxazol-2-yl]-5-methyl-2-pyridinyl]acetamide (PubChem CID 163798895) has the molecular formula C21H22ClN4O3- and a molecular weight of 413.89 g/mol. Its IUPAC name is N-[4-[5-(2-chlorophenyl)-4-[[oxido(propan-2-yl)amino]methyl]-1,3-oxazol-2-yl]-5-methyl-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[5-(2-chlorophenyl)-4-[[oxido(propan-2-yl)amino]methyl]-1,3-oxazol-2-yl]-5-methyl-2-pyridinyl]acetamide
• PubChem CID: 163798895
• Molecular Formula: C21H22ClN4O3-
• Molecular Weight: 413.89 g/mol
• Exact Mass: 413.14
• IUPAC Name: N-[4-[5-(2-chlorophenyl)-4-[[oxido(propan-2-yl)amino]methyl]-1,3-oxazol-2-yl]-5-methyl-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(-c2nc(CN([O-])C(C)C)c(-c3ccccc3Cl)o2)c(C)cn1
• InChI: InChI=1S/C21H22ClN4O3/c1-12(2)26(28)11-18-20(15-7-5-6-8-17(15)22)29-21(25-18)16-9-19(24-14(4)27)23-10-13(16)3/h5-10,12H,11H2,1-4H3,(H,23,24,27)/q-1
• InChIKey: NGLZYHVHVIJGKR-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.89
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2-chlorophenyl)-4-[[oxido(propan-2-yl)amino]methyl]-1,3-oxazol-2-yl]-5-methyl-2-pyridinyl]acetamide?

The IUPAC name of N-[4-[5-(2-chlorophenyl)-4-[[oxido(propan-2-yl)amino]methyl]-1,3-oxazol-2-yl]-5-methyl-2-pyridinyl]acetamide (CID 163798895) is N-[4-[5-(2-chlorophenyl)-4-[[oxido(propan-2-yl)amino]methyl]-1,3-oxazol-2-yl]-5-methyl-2-pyridinyl]acetamide.

What is the SMILES notation for N-[4-[5-(2-chlorophenyl)-4-[[oxido(propan-2-yl)amino]methyl]-1,3-oxazol-2-yl]-5-methyl-2-pyridinyl]acetamide?

The canonical SMILES for N-[4-[5-(2-chlorophenyl)-4-[[oxido(propan-2-yl)amino]methyl]-1,3-oxazol-2-yl]-5-methyl-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2nc(CN([O-])C(C)C)c(-c3ccccc3Cl)o2)c(C)cn1.

What is the InChIKey of N-[4-[5-(2-chlorophenyl)-4-[[oxido(propan-2-yl)amino]methyl]-1,3-oxazol-2-yl]-5-methyl-2-pyridinyl]acetamide?

The InChIKey is NGLZYHVHVIJGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN4O3/c1-12(2)26(28)11-18-20(15-7-5-6-8-17(15)22)29-21(25-18)16-9-19(24-14(4)27)23-10-13(16)3/h5-10,12H,11H2,1-4H3,(H,23,24,27)/q-1.

What are the key properties of N-[4-[5-(2-chlorophenyl)-4-[[oxido(propan-2-yl)amino]methyl]-1,3-oxazol-2-yl]-5-methyl-2-pyridinyl]acetamide?

N-[4-[5-(2-chlorophenyl)-4-[[oxido(propan-2-yl)amino]methyl]-1,3-oxazol-2-yl]-5-methyl-2-pyridinyl]acetamide has a molecular weight of 413.89 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(2-chlorophenyl)-4-[[oxido(propan-2-yl)amino]methyl]-1,3-oxazol-2-yl]-5-methyl-2-pyridinyl]acetamide is sourced from PubChem (CID 163798895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).