3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide

C21H18ClN3O4 — CID 16601064

About 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide

3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide (PubChem CID 16601064) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide.

Molecular Properties

• Compound Name: 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
• PubChem CID: 16601064
• Molecular Formula: C21H18ClN3O4
• Molecular Weight: 411.85 g/mol
• Exact Mass: 411.10
• IUPAC Name: 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
• SMILES: CC1Oc2ccc(NC(=O)CCc3ncc(-c4ccccc4Cl)o3)cc2NC1=O
• InChI: InChI=1S/C21H18ClN3O4/c1-12-21(27)25-16-10-13(6-7-17(16)28-12)24-19(26)8-9-20-23-11-18(29-20)14-4-2-3-5-15(14)22/h2-7,10-12H,8-9H2,1H3,(H,24,26)(H,25,27)
• InChIKey: JLWVXMCXAVXOJW-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 93.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.85
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?

The IUPAC name of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide (CID 16601064) is 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide.

What is the SMILES notation for 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?

The canonical SMILES for 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide is CC1Oc2ccc(NC(=O)CCc3ncc(-c4ccccc4Cl)o3)cc2NC1=O.

What is the InChIKey of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?

The InChIKey is JLWVXMCXAVXOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-12-21(27)25-16-10-13(6-7-17(16)28-12)24-19(26)8-9-20-23-11-18(29-20)14-4-2-3-5-15(14)22/h2-7,10-12H,8-9H2,1H3,(H,24,26)(H,25,27).

What are the key properties of 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?

3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide has a molecular weight of 411.85 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide is sourced from PubChem (CID 16601064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).