1-[4-[4-[1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone

C25H24ClN3O3 — CID 90504480

IUPAC1-[4-[4-[1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)C3(c4cc(-c5ccc(Cl)cc5)on4)CC3)CC2)cc1
InChIInChI=1S/C25H24ClN3O3/c1-17(30)18-4-8-21(9-5-18)28-12-14-29(15-13-28)24(31)25(10-11-25)23-16-22(32-27-23)19-2-6-20(26)7-3-19/h2-9,16H,10-15H2,1H3
InChIKeyRTHVMXOCDVULMA-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.58
Rot. Bonds5

About 1-[4-[4-[1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 90504480) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is 1-[4-[4-[1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone
PubChem CID90504480
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Name1-[4-[4-[1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)C3(c4cc(-c5ccc(Cl)cc5)on4)CC3)CC2)cc1
InChIInChI=1S/C25H24ClN3O3/c1-17(30)18-4-8-21(9-5-18)28-12-14-29(15-13-28)24(31)25(10-11-25)23-16-22(32-27-23)19-2-6-20(26)7-3-19/h2-9,16H,10-15H2,1H3
InChIKeyRTHVMXOCDVULMA-UHFFFAOYSA-N
XLogP4.58
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone (CID 90504480) is 1-[4-[4-[1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)C3(c4cc(-c5ccc(Cl)cc5)on4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is RTHVMXOCDVULMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-17(30)18-4-8-21(9-5-18)28-12-14-29(15-13-28)24(31)25(10-11-25)23-16-22(32-27-23)19-2-6-20(26)7-3-19/h2-9,16H,10-15H2,1H3.
What are the key properties of 1-[4-[4-[1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 449.94 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 90504480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).