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

C16H18IN3O3 — CID 100763862

IUPAC3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
SMILESO=C(CCc1nc(-c2ccc(I)cc2)no1)NC[C@H]1CCCO1
InChIInChI=1S/C16H18IN3O3/c17-12-5-3-11(4-6-12)16-19-15(23-20-16)8-7-14(21)18-10-13-2-1-9-22-13/h3-6,13H,1-2,7-10H2,(H,18,21)/t13-/m1/s1
InChIKeyTXXFLHIOPTZIRW-CYBMUJFWSA-N
MW427.24 g/mol
LogP2.57
Rot. Bonds6

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

3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide (PubChem CID 100763862) has the molecular formula C16H18IN3O3 and a molecular weight of 427.24 g/mol. Its IUPAC name is 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
PubChem CID100763862
Molecular FormulaC16H18IN3O3
Molecular Weight427.24 g/mol
Exact Mass427.04
IUPAC Name3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
SMILESO=C(CCc1nc(-c2ccc(I)cc2)no1)NC[C@H]1CCCO1
InChIInChI=1S/C16H18IN3O3/c17-12-5-3-11(4-6-12)16-19-15(23-20-16)8-7-14(21)18-10-13-2-1-9-22-13/h3-6,13H,1-2,7-10H2,(H,18,21)/t13-/m1/s1
InChIKeyTXXFLHIOPTZIRW-CYBMUJFWSA-N
XLogP2.57
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.24
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 133209749
N-[[(2S)-oxolan-2-yl]methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 34750356
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 7419913
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 2227018
3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 133209775
N-(oxolan-2-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 133200584
N-(oxolan-2-ylmethyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18102026
N-[[(4S)-1,3-dioxan-4-yl]methyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 97000305
N-(oxolan-2-ylmethyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3740965
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(oxolan-2-yl)propanamide
CID 56785183
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(oxolan-3-ylmethyl)propanamide
CID 51079044
3-[3-(6-methyl-2-oxo-1-propan-2-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 94081166

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide (CID 100763862) is 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide is O=C(CCc1nc(-c2ccc(I)cc2)no1)NC[C@H]1CCCO1.
What is the InChIKey of 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
The InChIKey is TXXFLHIOPTZIRW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18IN3O3/c17-12-5-3-11(4-6-12)16-19-15(23-20-16)8-7-14(21)18-10-13-2-1-9-22-13/h3-6,13H,1-2,7-10H2,(H,18,21)/t13-/m1/s1.
What are the key properties of 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide?
3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide has a molecular weight of 427.24 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 100763862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).