3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide

C19H18BrN3O2 — CID 100759256

IUPAC3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](NC(=O)CCc1nc(-c2ccc(Br)cc2)no1)c1ccccc1
InChIInChI=1S/C19H18BrN3O2/c1-13(14-5-3-2-4-6-14)21-17(24)11-12-18-22-19(23-25-18)15-7-9-16(20)10-8-15/h2-10,13H,11-12H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeyHCFOXXBSELMMAZ-ZDUSSCGKSA-N
MW400.28 g/mol
LogP4.31
Rot. Bonds6

About 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide

3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide (PubChem CID 100759256) has the molecular formula C19H18BrN3O2 and a molecular weight of 400.28 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide
PubChem CID100759256
Molecular FormulaC19H18BrN3O2
Molecular Weight400.28 g/mol
Exact Mass399.06
IUPAC Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide
SMILESC[C@H](NC(=O)CCc1nc(-c2ccc(Br)cc2)no1)c1ccccc1
InChIInChI=1S/C19H18BrN3O2/c1-13(14-5-3-2-4-6-14)21-17(24)11-12-18-22-19(23-25-18)15-7-9-16(20)10-8-15/h2-10,13H,11-12H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeyHCFOXXBSELMMAZ-ZDUSSCGKSA-N
XLogP4.31
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-chlorophenyl)ethyl]propanamide
CID 133209753
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 27660244
3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 100763831
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-phenylbutan-2-yl)propanamide
CID 133209751
N-[1-(3-bromophenyl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46585370
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9426673
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-fluoropropan-2-yl]propanamide
CID 166260796
N-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9152122
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760240
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9181339
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 100762131
N-benzhydryl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 9192496

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide?
The IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide (CID 100759256) is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide.
What is the SMILES notation for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide?
The canonical SMILES for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide is C[C@H](NC(=O)CCc1nc(-c2ccc(Br)cc2)no1)c1ccccc1.
What is the InChIKey of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide?
The InChIKey is HCFOXXBSELMMAZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18BrN3O2/c1-13(14-5-3-2-4-6-14)21-17(24)11-12-18-22-19(23-25-18)15-7-9-16(20)10-8-15/h2-10,13H,11-12H2,1H3,(H,21,24)/t13-/m0/s1.
What are the key properties of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide?
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide has a molecular weight of 400.28 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide is sourced from PubChem (CID 100759256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).