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

C25H29BrN4O2 — CID 55853353

IUPAC5-(4-bromophenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pentan-1-one
SMILESCc1ccccc1-c1noc(CN2CCN(C(=O)CCCCc3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C25H29BrN4O2/c1-19-6-2-4-8-22(19)25-27-23(32-28-25)18-29-14-16-30(17-15-29)24(31)9-5-3-7-20-10-12-21(26)13-11-20/h2,4,6,8,10-13H,3,5,7,9,14-18H2,1H3
InChIKeyBMPYFYMJUJUUDU-UHFFFAOYSA-N
MW497.44 g/mol
LogP4.86
Rot. Bonds8

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

5-(4-bromophenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pentan-1-one (PubChem CID 55853353) has the molecular formula C25H29BrN4O2 and a molecular weight of 497.44 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pentan-1-one
PubChem CID55853353
Molecular FormulaC25H29BrN4O2
Molecular Weight497.44 g/mol
Exact Mass496.15
IUPAC Name5-(4-bromophenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pentan-1-one
SMILESCc1ccccc1-c1noc(CN2CCN(C(=O)CCCCc3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C25H29BrN4O2/c1-19-6-2-4-8-22(19)25-27-23(32-28-25)18-29-14-16-30(17-15-29)24(31)9-5-3-7-20-10-12-21(26)13-11-20/h2,4,6,8,10-13H,3,5,7,9,14-18H2,1H3
InChIKeyBMPYFYMJUJUUDU-UHFFFAOYSA-N
XLogP4.86
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetate
CID 56568035
1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenoxyethanone
CID 37088185
5-(4-bromophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]pentan-1-one
CID 60508436
3-(2,5-dimethoxyphenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 37091333
3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 3747520
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-methylphenyl)propyl]piperidine-4-carboxamide
CID 38138415
6-[4-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55617627
methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate
CID 34552390
(3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 39586517
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 55617886
4,5-dimethyl-2-[[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]phenol
CID 46443595

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pentan-1-one?
The IUPAC name of 5-(4-bromophenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pentan-1-one (CID 55853353) is 5-(4-bromophenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-(4-bromophenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-(4-bromophenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pentan-1-one is Cc1ccccc1-c1noc(CN2CCN(C(=O)CCCCc3ccc(Br)cc3)CC2)n1.
What is the InChIKey of 5-(4-bromophenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pentan-1-one?
The InChIKey is BMPYFYMJUJUUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O2/c1-19-6-2-4-8-22(19)25-27-23(32-28-25)18-29-14-16-30(17-15-29)24(31)9-5-3-7-20-10-12-21(26)13-11-20/h2,4,6,8,10-13H,3,5,7,9,14-18H2,1H3.
What are the key properties of 5-(4-bromophenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pentan-1-one?
5-(4-bromophenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pentan-1-one has a molecular weight of 497.44 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 55853353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).