4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile

C24H22Cl2N4O2 — CID 55716027

IUPAC4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)CCc3ncc(-c4ccc(Cl)cc4Cl)o3)CC2)cc1
InChIInChI=1S/C24H22Cl2N4O2/c25-18-4-7-20(21(26)14-18)22-16-28-23(32-22)8-9-24(31)30-11-1-10-29(12-13-30)19-5-2-17(15-27)3-6-19/h2-7,14,16H,1,8-13H2
InChIKeyWYLDRTSXZOUQFY-UHFFFAOYSA-N
MW469.37 g/mol
LogP5.19
Rot. Bonds5

About 4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55716027) has the molecular formula C24H22Cl2N4O2 and a molecular weight of 469.37 g/mol. Its IUPAC name is 4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55716027
Molecular FormulaC24H22Cl2N4O2
Molecular Weight469.37 g/mol
Exact Mass468.11
IUPAC Name4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)CCc3ncc(-c4ccc(Cl)cc4Cl)o3)CC2)cc1
InChIInChI=1S/C24H22Cl2N4O2/c25-18-4-7-20(21(26)14-18)22-16-28-23(32-22)8-9-24(31)30-11-1-10-29(12-13-30)19-5-2-17(15-27)3-6-19/h2-7,14,16H,1,8-13H2
InChIKeyWYLDRTSXZOUQFY-UHFFFAOYSA-N
XLogP5.19
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.37
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 78835841
1-(1,4-diazepan-1-yl)-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119415447
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030097
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 55517839
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
CID 86803286
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylamino)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119489324
4-[[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]piperazin-1-yl]methyl]benzamide
CID 112826624
ethyl 1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]piperidine-4-carboxylate
CID 29432198
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 16596687
1-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256090
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 120809748
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 41248921

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile (CID 55716027) is 4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)CCc3ncc(-c4ccc(Cl)cc4Cl)o3)CC2)cc1.
What is the InChIKey of 4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is WYLDRTSXZOUQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O2/c25-18-4-7-20(21(26)14-18)22-16-28-23(32-22)8-9-24(31)30-11-1-10-29(12-13-30)19-5-2-17(15-27)3-6-19/h2-7,14,16H,1,8-13H2.
What are the key properties of 4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 469.37 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55716027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).