3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one

C21H23Cl2N3O4 — CID 55517839

IUPAC3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H23Cl2N3O4/c22-14-3-4-15(16(23)12-14)18-13-24-19(30-18)5-6-20(27)25-7-9-26(10-8-25)21(28)17-2-1-11-29-17/h3-4,12-13,17H,1-2,5-11H2
InChIKeyYENYNPVKQASXPO-UHFFFAOYSA-N
MW452.34 g/mol
LogP3.43
Rot. Bonds5

About 3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one

3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 55517839) has the molecular formula C21H23Cl2N3O4 and a molecular weight of 452.34 g/mol. Its IUPAC name is 3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID55517839
Molecular FormulaC21H23Cl2N3O4
Molecular Weight452.34 g/mol
Exact Mass451.11
IUPAC Name3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H23Cl2N3O4/c22-14-3-4-15(16(23)12-14)18-13-24-19(30-18)5-6-20(27)25-7-9-26(10-8-25)21(28)17-2-1-11-29-17/h3-4,12-13,17H,1-2,5-11H2
InChIKeyYENYNPVKQASXPO-UHFFFAOYSA-N
XLogP3.43
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 53.43
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-methylphenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 51304858
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylamino)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119489324
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]propan-1-one
CID 86803286
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
4-[4-[3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716027
1-[2-(aminomethyl)piperidin-1-yl]-3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119467216
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
[4-(2,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 113080191

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one (CID 55517839) is 3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one is O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is YENYNPVKQASXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O4/c22-14-3-4-15(16(23)12-14)18-13-24-19(30-18)5-6-20(27)25-7-9-26(10-8-25)21(28)17-2-1-11-29-17/h3-4,12-13,17H,1-2,5-11H2.
What are the key properties of 3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one?
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 452.34 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55517839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).