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

C21H22ClN3O2 — CID 3040757

IUPAC4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)c(CCN2CCN(c3ccccc3)CC2)o1
InChIInChI=1S/C21H22ClN3O2/c22-17-8-6-16(7-9-17)20-19(27-21(26)23-20)10-11-24-12-14-25(15-13-24)18-4-2-1-3-5-18/h1-9H,10-15H2,(H,23,26)
InChIKeyGHLFWWUERYGWEV-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.65
Rot. Bonds5

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

4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one (PubChem CID 3040757) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one
PubChem CID3040757
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one
SMILESO=c1[nH]c(-c2ccc(Cl)cc2)c(CCN2CCN(c3ccccc3)CC2)o1
InChIInChI=1S/C21H22ClN3O2/c22-17-8-6-16(7-9-17)20-19(27-21(26)23-20)10-11-24-12-14-25(15-13-24)18-4-2-1-3-5-18/h1-9H,10-15H2,(H,23,26)
InChIKeyGHLFWWUERYGWEV-UHFFFAOYSA-N
XLogP3.65
TPSA52.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one?
The IUPAC name of 4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one (CID 3040757) is 4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one?
The canonical SMILES for 4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one is O=c1[nH]c(-c2ccc(Cl)cc2)c(CCN2CCN(c3ccccc3)CC2)o1.
What is the InChIKey of 4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one?
The InChIKey is GHLFWWUERYGWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c22-17-8-6-16(7-9-17)20-19(27-21(26)23-20)10-11-24-12-14-25(15-13-24)18-4-2-1-3-5-18/h1-9H,10-15H2,(H,23,26).
What are the key properties of 4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one?
4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one has a molecular weight of 383.88 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-1,3-oxazol-2-one is sourced from PubChem (CID 3040757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).