N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide

C24H27FN6O3 — CID 155924131

IUPACN-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIInChI=1S/C24H27FN6O3/c1-31(2)15-21(33)28-18(6-4-3-5-7-20(32)24-27-12-13-34-24)22-19(14-26)29-23(30-22)16-8-10-17(25)11-9-16/h8-13,18H,3-7,15H2,1-2H3,(H,28,33)(H,29,30)/t18-/m0/s1
InChIKeyXTQNJSBMZFKZIJ-SFHVURJKSA-N
MW466.52 g/mol
LogP3.63
Rot. Bonds12

About N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide

N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide (PubChem CID 155924131) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide
PubChem CID155924131
Molecular FormulaC24H27FN6O3
Molecular Weight466.52 g/mol
Exact Mass466.21
IUPAC NameN-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1C#N
InChIInChI=1S/C24H27FN6O3/c1-31(2)15-21(33)28-18(6-4-3-5-7-20(32)24-27-12-13-34-24)22-19(14-26)29-23(30-22)16-8-10-17(25)11-9-16/h8-13,18H,3-7,15H2,1-2H3,(H,28,33)(H,29,30)/t18-/m0/s1
InChIKeyXTQNJSBMZFKZIJ-SFHVURJKSA-N
XLogP3.63
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide (CID 155924131) is N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide is CN(C)CC(=O)N[C@@H](CCCCCC(=O)c1ncco1)c1[nH]c(-c2ccc(F)cc2)nc1C#N.
What is the InChIKey of N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide?
The InChIKey is XTQNJSBMZFKZIJ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-31(2)15-21(33)28-18(6-4-3-5-7-20(32)24-27-12-13-34-24)22-19(14-26)29-23(30-22)16-8-10-17(25)11-9-16/h8-13,18H,3-7,15H2,1-2H3,(H,28,33)(H,29,30)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide?
N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide has a molecular weight of 466.52 g/mol, XLogP of 3.63, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 155924131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).