N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(4-ethylpiperazin-1-yl)acetamide

C17H22BrN5O2 — CID 100740332

IUPACN-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(4-ethylpiperazin-1-yl)acetamide
SMILESCCN1CCN(CC(=O)NCc2noc(-c3cccc(Br)c3)n2)CC1
InChIInChI=1S/C17H22BrN5O2/c1-2-22-6-8-23(9-7-22)12-16(24)19-11-15-20-17(25-21-15)13-4-3-5-14(18)10-13/h3-5,10H,2,6-9,11-12H2,1H3,(H,19,24)
InChIKeySEWYZRVGTJXBGP-UHFFFAOYSA-N
MW408.30 g/mol
LogP1.75
Rot. Bonds6

About N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(4-ethylpiperazin-1-yl)acetamide

N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(4-ethylpiperazin-1-yl)acetamide (PubChem CID 100740332) has the molecular formula C17H22BrN5O2 and a molecular weight of 408.30 g/mol. Its IUPAC name is N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(4-ethylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(4-ethylpiperazin-1-yl)acetamide
PubChem CID100740332
Molecular FormulaC17H22BrN5O2
Molecular Weight408.30 g/mol
Exact Mass407.10
IUPAC NameN-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(4-ethylpiperazin-1-yl)acetamide
SMILESCCN1CCN(CC(=O)NCc2noc(-c3cccc(Br)c3)n2)CC1
InChIInChI=1S/C17H22BrN5O2/c1-2-22-6-8-23(9-7-22)12-16(24)19-11-15-20-17(25-21-15)13-4-3-5-14(18)10-13/h3-5,10H,2,6-9,11-12H2,1H3,(H,19,24)
InChIKeySEWYZRVGTJXBGP-UHFFFAOYSA-N
XLogP1.75
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 159893934
1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-[[(2R)-1-ethylpiperidin-2-yl]methyl]urea
CID 124884485
cis-(1R,3S)-3-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066914
1-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea
CID 100665519
N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenylacetamide
CID 50755617
N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-5-nitrothiophene-3-carboxamide
CID 167868329
N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanecarboxamide
CID 50755860
N-[(3-chlorophenyl)methyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 8900692
3,3-dimethyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]butanamide
CID 53098234
methyl 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10087118
N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenylacetamide
CID 53098206
2-(2-methylphenyl)-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]acetamide
CID 53098318

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(4-ethylpiperazin-1-yl)acetamide?
The IUPAC name of N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(4-ethylpiperazin-1-yl)acetamide (CID 100740332) is N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(4-ethylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(4-ethylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(4-ethylpiperazin-1-yl)acetamide is CCN1CCN(CC(=O)NCc2noc(-c3cccc(Br)c3)n2)CC1.
What is the InChIKey of N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(4-ethylpiperazin-1-yl)acetamide?
The InChIKey is SEWYZRVGTJXBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN5O2/c1-2-22-6-8-23(9-7-22)12-16(24)19-11-15-20-17(25-21-15)13-4-3-5-14(18)10-13/h3-5,10H,2,6-9,11-12H2,1H3,(H,19,24).
What are the key properties of N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(4-ethylpiperazin-1-yl)acetamide?
N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(4-ethylpiperazin-1-yl)acetamide has a molecular weight of 408.30 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-(4-ethylpiperazin-1-yl)acetamide is sourced from PubChem (CID 100740332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).