3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzamide

C25H26N4O2 — CID 44590156

IUPAC3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzamide
SMILESCC(=O)CCCCC[C@H](NC(=O)c1cccc(C#N)c1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C25H26N4O2/c1-18(30)9-4-2-7-14-22(29-25(31)21-13-8-10-19(15-21)16-26)24-27-17-23(28-24)20-11-5-3-6-12-20/h3,5-6,8,10-13,15,17,22H,2,4,7,9,14H2,1H3,(H,27,28)(H,29,31)/t22-/m0/s1
InChIKeyGAMKVCYAHPXDHQ-QFIPXVFZSA-N
MW414.51 g/mol
LogP4.96
Rot. Bonds10

About 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzamide

3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzamide (PubChem CID 44590156) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzamide
PubChem CID44590156
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzamide
SMILESCC(=O)CCCCC[C@H](NC(=O)c1cccc(C#N)c1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C25H26N4O2/c1-18(30)9-4-2-7-14-22(29-25(31)21-13-8-10-19(15-21)16-26)24-27-17-23(28-24)20-11-5-3-6-12-20/h3,5-6,8,10-13,15,17,22H,2,4,7,9,14H2,1H3,(H,27,28)(H,29,31)/t22-/m0/s1
InChIKeyGAMKVCYAHPXDHQ-QFIPXVFZSA-N
XLogP4.96
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzamide?
The IUPAC name of 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzamide (CID 44590156) is 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzamide.
What is the SMILES notation for 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzamide?
The canonical SMILES for 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzamide is CC(=O)CCCCC[C@H](NC(=O)c1cccc(C#N)c1)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzamide?
The InChIKey is GAMKVCYAHPXDHQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-18(30)9-4-2-7-14-22(29-25(31)21-13-8-10-19(15-21)16-26)24-27-17-23(28-24)20-11-5-3-6-12-20/h3,5-6,8,10-13,15,17,22H,2,4,7,9,14H2,1H3,(H,27,28)(H,29,31)/t22-/m0/s1.
What are the key properties of 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzamide?
3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzamide has a molecular weight of 414.51 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]benzamide is sourced from PubChem (CID 44590156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).