1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C28H27BrN4O2 — CID 100759755

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESO=C(CCc1nc(-c2ccc(Br)cc2)no1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H27BrN4O2/c29-24-13-11-23(12-14-24)28-30-25(35-31-28)15-16-26(34)32-17-19-33(20-18-32)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,27H,15-20H2
InChIKeyVHVFEIGNGOFRMM-UHFFFAOYSA-N
MW531.45 g/mol
LogP5.37
Rot. Bonds7

About 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 100759755) has the molecular formula C28H27BrN4O2 and a molecular weight of 531.45 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID100759755
Molecular FormulaC28H27BrN4O2
Molecular Weight531.45 g/mol
Exact Mass530.13
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESO=C(CCc1nc(-c2ccc(Br)cc2)no1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H27BrN4O2/c29-24-13-11-23(12-14-24)28-30-25(35-31-28)15-16-26(34)32-17-19-33(20-18-32)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,27H,15-20H2
InChIKeyVHVFEIGNGOFRMM-UHFFFAOYSA-N
XLogP5.37
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.45
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100762673
1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100764354
1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100763513
1-(4-benzhydrylpiperazin-1-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 39428061
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 100759851
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 100762680
1-morpholin-4-yl-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100762654
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 100759256
1-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylethanone
CID 92768650
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
1-(4-benzyl-1,4-diazepan-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 43044241
1-(6-amino-1,4-oxazepan-4-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 166261639

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 100759755) is 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is O=C(CCc1nc(-c2ccc(Br)cc2)no1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is VHVFEIGNGOFRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN4O2/c29-24-13-11-23(12-14-24)28-30-25(35-31-28)15-16-26(34)32-17-19-33(20-18-32)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,27H,15-20H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 531.45 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 100759755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).