2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide

C26H28N4O4 — CID 67268971

IUPAC2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide
SMILESCC(=O)CCCCC[C@H](NC(=O)Cn1c(=O)oc2ccccc21)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C26H28N4O4/c1-18(31)10-4-2-7-13-20(25-27-16-21(29-25)19-11-5-3-6-12-19)28-24(32)17-30-22-14-8-9-15-23(22)34-26(30)33/h3,5-6,8-9,11-12,14-16,20H,2,4,7,10,13,17H2,1H3,(H,27,29)(H,28,32)/t20-/m0/s1
InChIKeyWWFFGWNMRRGUQJ-FQEVSTJZSA-N
MW460.53 g/mol
LogP4.38
Rot. Bonds11

About 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide

2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide (PubChem CID 67268971) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide.

Molecular Properties

Compound Name2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide
PubChem CID67268971
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide
SMILESCC(=O)CCCCC[C@H](NC(=O)Cn1c(=O)oc2ccccc21)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C26H28N4O4/c1-18(31)10-4-2-7-13-20(25-27-16-21(29-25)19-11-5-3-6-12-19)28-24(32)17-30-22-14-8-9-15-23(22)34-26(30)33/h3,5-6,8-9,11-12,14-16,20H,2,4,7,10,13,17H2,1H3,(H,27,29)(H,28,32)/t20-/m0/s1
InChIKeyWWFFGWNMRRGUQJ-FQEVSTJZSA-N
XLogP4.38
TPSA109.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide?
The IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide (CID 67268971) is 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide.
What is the SMILES notation for 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide?
The canonical SMILES for 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide is CC(=O)CCCCC[C@H](NC(=O)Cn1c(=O)oc2ccccc21)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide?
The InChIKey is WWFFGWNMRRGUQJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-18(31)10-4-2-7-13-20(25-27-16-21(29-25)19-11-5-3-6-12-19)28-24(32)17-30-22-14-8-9-15-23(22)34-26(30)33/h3,5-6,8-9,11-12,14-16,20H,2,4,7,10,13,17H2,1H3,(H,27,29)(H,28,32)/t20-/m0/s1.
What are the key properties of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide?
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide has a molecular weight of 460.53 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide is sourced from PubChem (CID 67268971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).