N-[1-cyano-2-[4-[3-[2-[3-(methylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide

C28H33N5O6 — CID 177200574

About N-[1-cyano-2-[4-[3-[2-[3-(methylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide

N-[1-cyano-2-[4-[3-[2-[3-(methylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 177200574) has the molecular formula C28H33N5O6 and a molecular weight of 535.60 g/mol. Its IUPAC name is N-[1-cyano-2-[4-[3-[2-[3-(methylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyano-2-[4-[3-[2-[3-(methylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• PubChem CID: 177200574
• Molecular Formula: C28H33N5O6
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.24
• IUPAC Name: N-[1-cyano-2-[4-[3-[2-[3-(methylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
• SMILES: CNC(=O)CCOCCn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CNCCCO4)cc3)cc21
• InChI: InChI=1S/C28H33N5O6/c1-30-26(34)9-13-37-14-11-33-23-16-21(7-8-24(23)39-28(33)36)20-5-3-19(4-6-20)15-22(17-29)32-27(35)25-18-31-10-2-12-38-25/h3-8,16,22,25,31H,2,9-15,18H2,1H3,(H,30,34)(H,32,35)
• InChIKey: VICVRFUXFOFGMK-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 147.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-[4-[3-[2-[3-(methylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The IUPAC name of N-[1-cyano-2-[4-[3-[2-[3-(methylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide (CID 177200574) is N-[1-cyano-2-[4-[3-[2-[3-(methylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide.

What is the SMILES notation for N-[1-cyano-2-[4-[3-[2-[3-(methylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The canonical SMILES for N-[1-cyano-2-[4-[3-[2-[3-(methylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is CNC(=O)CCOCCn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CNCCCO4)cc3)cc21.

What is the InChIKey of N-[1-cyano-2-[4-[3-[2-[3-(methylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

The InChIKey is VICVRFUXFOFGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O6/c1-30-26(34)9-13-37-14-11-33-23-16-21(7-8-24(23)39-28(33)36)20-5-3-19(4-6-20)15-22(17-29)32-27(35)25-18-31-10-2-12-38-25/h3-8,16,22,25,31H,2,9-15,18H2,1H3,(H,30,34)(H,32,35).

What are the key properties of N-[1-cyano-2-[4-[3-[2-[3-(methylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide?

N-[1-cyano-2-[4-[3-[2-[3-(methylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 535.60 g/mol, XLogP of 1.34, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-2-[4-[3-[2-[3-(methylamino)-3-oxopropoxy]ethyl]-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 177200574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).