N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-prop-2-enoylazetidine-3-carboxamide

C17H17BrN4O3 — CID 166420500

IUPACN-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(C(=O)NC(C)c2nc(-c3ccc(Br)cc3)no2)C1
InChIInChI=1S/C17H17BrN4O3/c1-3-14(23)22-8-12(9-22)16(24)19-10(2)17-20-15(21-25-17)11-4-6-13(18)7-5-11/h3-7,10,12H,1,8-9H2,2H3,(H,19,24)
InChIKeyPFXVQMPNVMFSPC-UHFFFAOYSA-N
MW405.25 g/mol
LogP2.32
Rot. Bonds5

About N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-prop-2-enoylazetidine-3-carboxamide

N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-prop-2-enoylazetidine-3-carboxamide (PubChem CID 166420500) has the molecular formula C17H17BrN4O3 and a molecular weight of 405.25 g/mol. Its IUPAC name is N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-prop-2-enoylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-prop-2-enoylazetidine-3-carboxamide
PubChem CID166420500
Molecular FormulaC17H17BrN4O3
Molecular Weight405.25 g/mol
Exact Mass404.05
IUPAC NameN-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(C(=O)NC(C)c2nc(-c3ccc(Br)cc3)no2)C1
InChIInChI=1S/C17H17BrN4O3/c1-3-14(23)22-8-12(9-22)16(24)19-10(2)17-20-15(21-25-17)11-4-6-13(18)7-5-11/h3-7,10,12H,1,8-9H2,2H3,(H,19,24)
InChIKeyPFXVQMPNVMFSPC-UHFFFAOYSA-N
XLogP2.32
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]cyclohexanecarboxamide
CID 6458644
(2R,3S)-N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylmorpholine-3-carboxamide
CID 120937518
N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexanecarboxamide
CID 7449585
N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-methylbutanamide
CID 83280029
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide
CID 83280920
N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 91635790
N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylbutanamide
CID 83280963
N-[1-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide
CID 120893433
N-[1-(5-benzyl-1,2,4-oxadiazol-3-yl)ethyl]-1-prop-2-enoylazetidine-3-carboxamide
CID 154877094
1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122006706
[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl] acetate
CID 44605912
N-[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide
CID 98234869

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-prop-2-enoylazetidine-3-carboxamide?
The IUPAC name of N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-prop-2-enoylazetidine-3-carboxamide (CID 166420500) is N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-prop-2-enoylazetidine-3-carboxamide.
What is the SMILES notation for N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-prop-2-enoylazetidine-3-carboxamide?
The canonical SMILES for N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-prop-2-enoylazetidine-3-carboxamide is C=CC(=O)N1CC(C(=O)NC(C)c2nc(-c3ccc(Br)cc3)no2)C1.
What is the InChIKey of N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-prop-2-enoylazetidine-3-carboxamide?
The InChIKey is PFXVQMPNVMFSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3/c1-3-14(23)22-8-12(9-22)16(24)19-10(2)17-20-15(21-25-17)11-4-6-13(18)7-5-11/h3-7,10,12H,1,8-9H2,2H3,(H,19,24).
What are the key properties of N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-prop-2-enoylazetidine-3-carboxamide?
N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-prop-2-enoylazetidine-3-carboxamide has a molecular weight of 405.25 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-prop-2-enoylazetidine-3-carboxamide is sourced from PubChem (CID 166420500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).