1-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

C23H25BrN4O2 — CID 30807595

IUPAC1-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(Cc2nnc(-c3ccccc3Br)o2)CC1)c1ccccc1
InChIInChI=1S/C23H25BrN4O2/c1-23(2,17-8-4-3-5-9-17)22(29)28-14-12-27(13-15-28)16-20-25-26-21(30-20)18-10-6-7-11-19(18)24/h3-11H,12-16H2,1-2H3
InChIKeyTXVMHFIWYZQXNE-UHFFFAOYSA-N
MW469.38 g/mol
LogP4.12
Rot. Bonds5

About 1-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

1-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (PubChem CID 30807595) has the molecular formula C23H25BrN4O2 and a molecular weight of 469.38 g/mol. Its IUPAC name is 1-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
PubChem CID30807595
Molecular FormulaC23H25BrN4O2
Molecular Weight469.38 g/mol
Exact Mass468.12
IUPAC Name1-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(Cc2nnc(-c3ccccc3Br)o2)CC1)c1ccccc1
InChIInChI=1S/C23H25BrN4O2/c1-23(2,17-8-4-3-5-9-17)22(29)28-14-12-27(13-15-28)16-20-25-26-21(30-20)18-10-6-7-11-19(18)24/h3-11H,12-16H2,1-2H3
InChIKeyTXVMHFIWYZQXNE-UHFFFAOYSA-N
XLogP4.12
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 30803824
2-(2-bromophenyl)-5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
CID 46643063
N-[1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-4-yl]benzamide
CID 33106508
2-(2-bromophenyl)-5-[[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 30872121
2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 34921988
2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 30666212
1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidine-2-carboxylic acid
CID 43442068
2-(2-bromophenyl)-5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 46614404
1-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride
CID 120751079
2-(2-bromophenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 65449579
1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-3-ol
CID 60669569
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
CID 36922445

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The IUPAC name of 1-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (CID 30807595) is 1-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The canonical SMILES for 1-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is CC(C)(C(=O)N1CCN(Cc2nnc(-c3ccccc3Br)o2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The InChIKey is TXVMHFIWYZQXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O2/c1-23(2,17-8-4-3-5-9-17)22(29)28-14-12-27(13-15-28)16-20-25-26-21(30-20)18-10-6-7-11-19(18)24/h3-11H,12-16H2,1-2H3.
What are the key properties of 1-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
1-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one has a molecular weight of 469.38 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is sourced from PubChem (CID 30807595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).