2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide

C18H22BrN5O2 — CID 34921988

IUPAC2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(Cc2nnc(-c3ccccc3Br)o2)CC1
InChIInChI=1S/C18H22BrN5O2/c1-2-7-20-16(25)12-23-8-10-24(11-9-23)13-17-21-22-18(26-17)14-5-3-4-6-15(14)19/h2-6H,1,7-13H2,(H,20,25)
InChIKeyQIYVDVBODZFNAS-UHFFFAOYSA-N
MW420.31 g/mol
LogP1.92
Rot. Bonds7

About 2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide

2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide (PubChem CID 34921988) has the molecular formula C18H22BrN5O2 and a molecular weight of 420.31 g/mol. Its IUPAC name is 2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide
PubChem CID34921988
Molecular FormulaC18H22BrN5O2
Molecular Weight420.31 g/mol
Exact Mass419.10
IUPAC Name2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(Cc2nnc(-c3ccccc3Br)o2)CC1
InChIInChI=1S/C18H22BrN5O2/c1-2-7-20-16(25)12-23-8-10-24(11-9-23)13-17-21-22-18(26-17)14-5-3-4-6-15(14)19/h2-6H,1,7-13H2,(H,20,25)
InChIKeyQIYVDVBODZFNAS-UHFFFAOYSA-N
XLogP1.92
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazine
CID 3959338
2-[[5-(2-Bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-dichloropyridazin-3-one
CID 2530952
1-Ethyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazine
CID 8071224
2-Phenyl-5-(piperidylmethyl)-1,3,4-oxadiazole, chloride
CID 18775228
2-[5-(2-Bromo-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-1-morpholin-4-yl-ethanone
CID 1122986
3-[[5-(2-Bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methyl-5-phenethyl-hydantoin
CID 2998151
3-[[5-(2-Bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 2999998
(r)-2-amino-N-((5-phenyl-1,3,4-oxadiazol-2-yl)methyl)propanamide
CID 132279660
(2R)-2-amino-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]propanamide
CID 134139607
2-amino-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 134143133
2-amino-N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 134148049
(2R)-2-amino-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propanamide
CID 134154194

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide (CID 34921988) is 2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCN(Cc2nnc(-c3ccccc3Br)o2)CC1.
What is the InChIKey of 2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is QIYVDVBODZFNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5O2/c1-2-7-20-16(25)12-23-8-10-24(11-9-23)13-17-21-22-18(26-17)14-5-3-4-6-15(14)19/h2-6H,1,7-13H2,(H,20,25).
What are the key properties of 2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide?
2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 420.31 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 34921988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).