5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile

C20H20FN5O2 — CID 146317376

IUPAC5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(F)cc2)[nH]c1[C@@H](N)CCCCCC(=O)c1ncco1
InChIInChI=1S/C20H20FN5O2/c21-14-8-6-13(7-9-14)19-25-16(12-22)18(26-19)15(23)4-2-1-3-5-17(27)20-24-10-11-28-20/h6-11,15H,1-5,23H2,(H,25,26)/t15-/m0/s1
InChIKeyYDFZLWBZFZTDJF-HNNXBMFYSA-N
MW381.41 g/mol
LogP3.91
Rot. Bonds9

About 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile

5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile (PubChem CID 146317376) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile
PubChem CID146317376
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(F)cc2)[nH]c1[C@@H](N)CCCCCC(=O)c1ncco1
InChIInChI=1S/C20H20FN5O2/c21-14-8-6-13(7-9-14)19-25-16(12-22)18(26-19)15(23)4-2-1-3-5-17(27)20-24-10-11-28-20/h6-11,15H,1-5,23H2,(H,25,26)/t15-/m0/s1
InChIKeyYDFZLWBZFZTDJF-HNNXBMFYSA-N
XLogP3.91
TPSA121.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.91
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 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile?
The IUPAC name of 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile (CID 146317376) is 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile.
What is the SMILES notation for 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile?
The canonical SMILES for 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile is N#Cc1nc(-c2ccc(F)cc2)[nH]c1[C@@H](N)CCCCCC(=O)c1ncco1.
What is the InChIKey of 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile?
The InChIKey is YDFZLWBZFZTDJF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c21-14-8-6-13(7-9-14)19-25-16(12-22)18(26-19)15(23)4-2-1-3-5-17(27)20-24-10-11-28-20/h6-11,15H,1-5,23H2,(H,25,26)/t15-/m0/s1.
What are the key properties of 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile?
5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile has a molecular weight of 381.41 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-amino-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(4-fluorophenyl)-1H-imidazole-4-carbonitrile is sourced from PubChem (CID 146317376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).