4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one

C21H23N3O2 — CID 3040759

IUPAC4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one
SMILESO=c1[nH]c(-c2ccccc2)c(CCN2CCN(c3ccccc3)CC2)o1
InChIInChI=1S/C21H23N3O2/c25-21-22-20(17-7-3-1-4-8-17)19(26-21)11-12-23-13-15-24(16-14-23)18-9-5-2-6-10-18/h1-10H,11-16H2,(H,22,25)
InChIKeyVBHAFTBQNDBYCG-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.00
Rot. Bonds5

About 4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one

4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one (PubChem CID 3040759) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one
PubChem CID3040759
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one
SMILESO=c1[nH]c(-c2ccccc2)c(CCN2CCN(c3ccccc3)CC2)o1
InChIInChI=1S/C21H23N3O2/c25-21-22-20(17-7-3-1-4-8-17)19(26-21)11-12-23-13-15-24(16-14-23)18-9-5-2-6-10-18/h1-10H,11-16H2,(H,22,25)
InChIKeyVBHAFTBQNDBYCG-UHFFFAOYSA-N
XLogP3.00
TPSA52.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one?
The IUPAC name of 4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one (CID 3040759) is 4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one.
What is the SMILES notation for 4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one?
The canonical SMILES for 4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one is O=c1[nH]c(-c2ccccc2)c(CCN2CCN(c3ccccc3)CC2)o1.
What is the InChIKey of 4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one?
The InChIKey is VBHAFTBQNDBYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-21-22-20(17-7-3-1-4-8-17)19(26-21)11-12-23-13-15-24(16-14-23)18-9-5-2-6-10-18/h1-10H,11-16H2,(H,22,25).
What are the key properties of 4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one?
4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one has a molecular weight of 349.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one is sourced from PubChem (CID 3040759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).