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

C14H15BrFN3O2 — CID 166260796

IUPAC3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-fluoropropan-2-yl]propanamide
SMILESC[C@@H](CF)NC(=O)CCc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C14H15BrFN3O2/c1-9(8-16)17-12(20)6-7-13-18-14(19-21-13)10-2-4-11(15)5-3-10/h2-5,9H,6-8H2,1H3,(H,17,20)/t9-/m0/s1
InChIKeyFWIOXBBQDYSFBD-VIFPVBQESA-N
MW356.20 g/mol
LogP2.91
Rot. Bonds6

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

3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-fluoropropan-2-yl]propanamide (PubChem CID 166260796) has the molecular formula C14H15BrFN3O2 and a molecular weight of 356.20 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-fluoropropan-2-yl]propanamide.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-fluoropropan-2-yl]propanamide
PubChem CID166260796
Molecular FormulaC14H15BrFN3O2
Molecular Weight356.20 g/mol
Exact Mass355.03
IUPAC Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-fluoropropan-2-yl]propanamide
SMILESC[C@@H](CF)NC(=O)CCc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C14H15BrFN3O2/c1-9(8-16)17-12(20)6-7-13-18-14(19-21-13)10-2-4-11(15)5-3-10/h2-5,9H,6-8H2,1H3,(H,17,20)/t9-/m0/s1
InChIKeyFWIOXBBQDYSFBD-VIFPVBQESA-N
XLogP2.91
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 52.91
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-(4-phenylbutan-2-yl)propanamide
CID 133209751
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 100759256
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-chlorophenyl)ethyl]propanamide
CID 133209753
N-[(2S)-butan-2-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 41098778
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-pentan-2-ylpropanamide
CID 18092722
N-[(2R)-butan-2-yl]-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762142
3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 100764456
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 99641746
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide
CID 99722466
N-(6-methylheptan-2-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 43015765
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(5-methylhexan-2-yl)propanamide
CID 18134897
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 100762131

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-fluoropropan-2-yl]propanamide?
The IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-fluoropropan-2-yl]propanamide (CID 166260796) is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-fluoropropan-2-yl]propanamide.
What is the SMILES notation for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-fluoropropan-2-yl]propanamide?
The canonical SMILES for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-fluoropropan-2-yl]propanamide is C[C@@H](CF)NC(=O)CCc1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-fluoropropan-2-yl]propanamide?
The InChIKey is FWIOXBBQDYSFBD-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15BrFN3O2/c1-9(8-16)17-12(20)6-7-13-18-14(19-21-13)10-2-4-11(15)5-3-10/h2-5,9H,6-8H2,1H3,(H,17,20)/t9-/m0/s1.
What are the key properties of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-fluoropropan-2-yl]propanamide?
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-fluoropropan-2-yl]propanamide has a molecular weight of 356.20 g/mol, XLogP of 2.91, 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-[(2S)-1-fluoropropan-2-yl]propanamide is sourced from PubChem (CID 166260796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).