N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide

C20H23ClN4O3 — CID 166501905

About N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide

N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide (PubChem CID 166501905) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide
• PubChem CID: 166501905
• Molecular Formula: C20H23ClN4O3
• Molecular Weight: 402.88 g/mol
• Exact Mass: 402.15
• IUPAC Name: N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide
• SMILES: O=C(CN1C2CCCC1CC(NC(=O)c1ccno1)C2)Nc1ccccc1Cl
• InChI: InChI=1S/C20H23ClN4O3/c21-16-6-1-2-7-17(16)24-19(26)12-25-14-4-3-5-15(25)11-13(10-14)23-20(27)18-8-9-22-28-18/h1-2,6-9,13-15H,3-5,10-12H2,(H,23,27)(H,24,26)
• InChIKey: RYIXJATWUJCUFT-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.88
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide (CID 166501905) is N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide is O=C(CN1C2CCCC1CC(NC(=O)c1ccno1)C2)Nc1ccccc1Cl.

What is the InChIKey of N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide?

The InChIKey is RYIXJATWUJCUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c21-16-6-1-2-7-17(16)24-19(26)12-25-14-4-3-5-15(25)11-13(10-14)23-20(27)18-8-9-22-28-18/h1-2,6-9,13-15H,3-5,10-12H2,(H,23,27)(H,24,26).

What are the key properties of N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide?

N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 402.88 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[2-(2-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 166501905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).