3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide

C16H20IN3O2 — CID 100764456

IUPAC3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
SMILESCCC[C@@H](C)NC(=O)CCc1nc(-c2ccc(I)cc2)no1
InChIInChI=1S/C16H20IN3O2/c1-3-4-11(2)18-14(21)9-10-15-19-16(20-22-15)12-5-7-13(17)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21)/t11-/m1/s1
InChIKeyCMRQMGFPLMSFNK-LLVKDONJSA-N
MW413.26 g/mol
LogP3.58
Rot. Bonds7

About 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide

3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide (PubChem CID 100764456) has the molecular formula C16H20IN3O2 and a molecular weight of 413.26 g/mol. Its IUPAC name is 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide.

Molecular Properties

Compound Name3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
PubChem CID100764456
Molecular FormulaC16H20IN3O2
Molecular Weight413.26 g/mol
Exact Mass413.06
IUPAC Name3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
SMILESCCC[C@@H](C)NC(=O)CCc1nc(-c2ccc(I)cc2)no1
InChIInChI=1S/C16H20IN3O2/c1-3-4-11(2)18-14(21)9-10-15-19-16(20-22-15)12-5-7-13(17)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21)/t11-/m1/s1
InChIKeyCMRQMGFPLMSFNK-LLVKDONJSA-N
XLogP3.58
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-pentan-2-ylpropanamide
CID 18092722
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 99641746
N-[(2S)-butan-2-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 41098778
3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 100763831
N-[1-(4-chlorophenyl)ethyl]-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 133244447
N-[(2R)-butan-2-yl]-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762142
N-(6-methylheptan-2-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 43015765
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide
CID 100757399
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(5-methylhexan-2-yl)propanamide
CID 18134897
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-fluoropropan-2-yl]propanamide
CID 166260796
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-pentan-2-ylpropanamide
CID 133209724
N-pentan-2-yl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18089543

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide?
The IUPAC name of 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide (CID 100764456) is 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide.
What is the SMILES notation for 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide?
The canonical SMILES for 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide is CCC[C@@H](C)NC(=O)CCc1nc(-c2ccc(I)cc2)no1.
What is the InChIKey of 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide?
The InChIKey is CMRQMGFPLMSFNK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20IN3O2/c1-3-4-11(2)18-14(21)9-10-15-19-16(20-22-15)12-5-7-13(17)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21)/t11-/m1/s1.
What are the key properties of 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide?
3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide has a molecular weight of 413.26 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-pentan-2-yl]propanamide is sourced from PubChem (CID 100764456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).