3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C20H20ClN5O2 — CID 16594239

IUPAC3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H20ClN5O2/c21-16-4-2-15(3-5-16)17-14-24-18(28-17)6-7-19(27)25-10-12-26(13-11-25)20-22-8-1-9-23-20/h1-5,8-9,14H,6-7,10-13H2
InChIKeyOKKIJYYYPHDJNC-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.07
Rot. Bonds5

About 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 16594239) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID16594239
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H20ClN5O2/c21-16-4-2-15(3-5-16)17-14-24-18(28-17)6-7-19(27)25-10-12-26(13-11-25)20-22-8-1-9-23-20/h1-5,8-9,14H,6-7,10-13H2
InChIKeyOKKIJYYYPHDJNC-UHFFFAOYSA-N
XLogP3.07
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134011752
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030097
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 41248921
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 46424427
1-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-N-methylpiperidine-4-carboxamide
CID 30888753
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]propan-1-one
CID 46462115
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 120657241
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119484802
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-methylmorpholin-4-yl]propan-1-one
CID 30176196
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 94556875
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119539972
3-(5-phenylfuran-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9114353

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 16594239) is 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is OKKIJYYYPHDJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c21-16-4-2-15(3-5-16)17-14-24-18(28-17)6-7-19(27)25-10-12-26(13-11-25)20-22-8-1-9-23-20/h1-5,8-9,14H,6-7,10-13H2.
What are the key properties of 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 397.87 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 16594239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).