4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

C21H23ClN4O3 — CID 86903785

IUPAC4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1CC(O)CN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H23ClN4O3/c22-18-8-4-5-9-19(18)25-12-10-24(11-13-25)14-17(27)15-26-20(23-29-21(26)28)16-6-2-1-3-7-16/h1-9,17,27H,10-15H2
InChIKeyQRVSRWLEZDXZAY-UHFFFAOYSA-N
MW414.89 g/mol
LogP2.34
Rot. Bonds6

About 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 86903785) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID86903785
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=c1onc(-c2ccccc2)n1CC(O)CN1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H23ClN4O3/c22-18-8-4-5-9-19(18)25-12-10-24(11-13-25)14-17(27)15-26-20(23-29-21(26)28)16-6-2-1-3-7-16/h1-9,17,27H,10-15H2
InChIKeyQRVSRWLEZDXZAY-UHFFFAOYSA-N
XLogP2.34
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 86903785) is 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is O=c1onc(-c2ccccc2)n1CC(O)CN1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is QRVSRWLEZDXZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c22-18-8-4-5-9-19(18)25-12-10-24(11-13-25)14-17(27)15-26-20(23-29-21(26)28)16-6-2-1-3-7-16/h1-9,17,27H,10-15H2.
What are the key properties of 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 414.89 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 86903785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).