methyl 3-[3-[4-(4-formylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate

C18H21N3O6S — CID 86584785

IUPACmethyl 3-[3-[4-(4-formylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOC(=O)CCc1nc(-c2ccc(S(=O)(=O)N3CCC(C=O)CC3)cc2)no1
InChIInChI=1S/C18H21N3O6S/c1-26-17(23)7-6-16-19-18(20-27-16)14-2-4-15(5-3-14)28(24,25)21-10-8-13(12-22)9-11-21/h2-5,12-13H,6-11H2,1H3
InChIKeyFTSXWGRLQAMTOC-UHFFFAOYSA-N
MW407.45 g/mol
LogP1.44
Rot. Bonds7

About methyl 3-[3-[4-(4-formylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate

methyl 3-[3-[4-(4-formylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 86584785) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is methyl 3-[3-[4-(4-formylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(4-formylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID86584785
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Namemethyl 3-[3-[4-(4-formylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate
SMILESCOC(=O)CCc1nc(-c2ccc(S(=O)(=O)N3CCC(C=O)CC3)cc2)no1
InChIInChI=1S/C18H21N3O6S/c1-26-17(23)7-6-16-19-18(20-27-16)14-2-4-15(5-3-14)28(24,25)21-10-8-13(12-22)9-11-21/h2-5,12-13H,6-11H2,1H3
InChIKeyFTSXWGRLQAMTOC-UHFFFAOYSA-N
XLogP1.44
TPSA119.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-[4-[4-[[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 23553534
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanamide
CID 24611954
3-[3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]-N-pyridin-2-ylpropanamide
CID 50824921
methyl 3-[3-[4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 22343336
3-[3-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 50825186
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 42988742
N-(3,4-dimethylphenyl)-3-[3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 50825092
3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 17354574
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 27862054
N-[[3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 20933995
5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075347
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100650655

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-(4-formylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of methyl 3-[3-[4-(4-formylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate (CID 86584785) is methyl 3-[3-[4-(4-formylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[4-(4-formylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[3-[4-(4-formylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate is COC(=O)CCc1nc(-c2ccc(S(=O)(=O)N3CCC(C=O)CC3)cc2)no1.
What is the InChIKey of methyl 3-[3-[4-(4-formylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is FTSXWGRLQAMTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-26-17(23)7-6-16-19-18(20-27-16)14-2-4-15(5-3-14)28(24,25)21-10-8-13(12-22)9-11-21/h2-5,12-13H,6-11H2,1H3.
What are the key properties of methyl 3-[3-[4-(4-formylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate?
methyl 3-[3-[4-(4-formylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 407.45 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(4-formylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 86584785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).