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

C22H23ClN4O4 — CID 86903773

IUPAC4-[3-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=C(c1cccc(Cl)c1)N1CCN(CC(O)Cn2c(-c3ccccc3)noc2=O)CC1
InChIInChI=1S/C22H23ClN4O4/c23-18-8-4-7-17(13-18)21(29)26-11-9-25(10-12-26)14-19(28)15-27-20(24-31-22(27)30)16-5-2-1-3-6-16/h1-8,13,19,28H,9-12,14-15H2
InChIKeySOOZTCDHYLJLJN-UHFFFAOYSA-N
MW442.90 g/mol
LogP1.98
Rot. Bonds6

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

4-[3-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 86903773) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 4-[3-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[3-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID86903773
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name4-[3-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESO=C(c1cccc(Cl)c1)N1CCN(CC(O)Cn2c(-c3ccccc3)noc2=O)CC1
InChIInChI=1S/C22H23ClN4O4/c23-18-8-4-7-17(13-18)21(29)26-11-9-25(10-12-26)14-19(28)15-27-20(24-31-22(27)30)16-5-2-1-3-6-16/h1-8,13,19,28H,9-12,14-15H2
InChIKeySOOZTCDHYLJLJN-UHFFFAOYSA-N
XLogP1.98
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[3-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 86903773) is 4-[3-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[3-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[3-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is O=C(c1cccc(Cl)c1)N1CCN(CC(O)Cn2c(-c3ccccc3)noc2=O)CC1.
What is the InChIKey of 4-[3-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is SOOZTCDHYLJLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c23-18-8-4-7-17(13-18)21(29)26-11-9-25(10-12-26)14-19(28)15-27-20(24-31-22(27)30)16-5-2-1-3-6-16/h1-8,13,19,28H,9-12,14-15H2.
What are the key properties of 4-[3-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[3-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 442.90 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 86903773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).