N-[4-(azetidin-3-yl)butyl]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide

C27H29BrClN3O3 — CID 149007635

About N-[4-(azetidin-3-yl)butyl]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide

N-[4-(azetidin-3-yl)butyl]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide (PubChem CID 149007635) has the molecular formula C27H29BrClN3O3 and a molecular weight of 558.90 g/mol. Its IUPAC name is N-[4-(azetidin-3-yl)butyl]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[4-(azetidin-3-yl)butyl]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide
• PubChem CID: 149007635
• Molecular Formula: C27H29BrClN3O3
• Molecular Weight: 558.90 g/mol
• Exact Mass: 557.11
• IUPAC Name: N-[4-(azetidin-3-yl)butyl]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide
• SMILES: Cc1cc(COc2ccc(/C=C/c3ccc(Cl)cc3Br)cc2C(=O)NCCCCC2CNC2)no1
• InChI: InChI=1S/C27H29BrClN3O3/c1-18-12-23(32-35-18)17-34-26-10-6-19(5-7-21-8-9-22(29)14-25(21)28)13-24(26)27(33)31-11-3-2-4-20-15-30-16-20/h5-10,12-14,20,30H,2-4,11,15-17H2,1H3,(H,31,33)/b7-5+
• InChIKey: QAWYCAWHZVYRSN-FNORWQNLSA-N
• XLogP: 6.27
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.90
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-3-yl)butyl]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide?

The IUPAC name of N-[4-(azetidin-3-yl)butyl]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide (CID 149007635) is N-[4-(azetidin-3-yl)butyl]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide.

What is the SMILES notation for N-[4-(azetidin-3-yl)butyl]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide?

The canonical SMILES for N-[4-(azetidin-3-yl)butyl]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide is Cc1cc(COc2ccc(/C=C/c3ccc(Cl)cc3Br)cc2C(=O)NCCCCC2CNC2)no1.

What is the InChIKey of N-[4-(azetidin-3-yl)butyl]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide?

The InChIKey is QAWYCAWHZVYRSN-FNORWQNLSA-N. The full InChI is InChI=1S/C27H29BrClN3O3/c1-18-12-23(32-35-18)17-34-26-10-6-19(5-7-21-8-9-22(29)14-25(21)28)13-24(26)27(33)31-11-3-2-4-20-15-30-16-20/h5-10,12-14,20,30H,2-4,11,15-17H2,1H3,(H,31,33)/b7-5+.

What are the key properties of N-[4-(azetidin-3-yl)butyl]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide?

N-[4-(azetidin-3-yl)butyl]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide has a molecular weight of 558.90 g/mol, XLogP of 6.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(azetidin-3-yl)butyl]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methoxy]benzamide is sourced from PubChem (CID 149007635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).