2-[3-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]isoindole-1,3-dione

C21H19N3O4S — CID 55602967

IUPAC2-[3-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]isoindole-1,3-dione
SMILESCc1ccc(OCc2nnc(SCCCN3C(=O)c4ccccc4C3=O)o2)cc1
InChIInChI=1S/C21H19N3O4S/c1-14-7-9-15(10-8-14)27-13-18-22-23-21(28-18)29-12-4-11-24-19(25)16-5-2-3-6-17(16)20(24)26/h2-3,5-10H,4,11-13H2,1H3
InChIKeyMVKZNCWGDIMRLJ-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.74
Rot. Bonds8

About 2-[3-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]isoindole-1,3-dione

2-[3-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]isoindole-1,3-dione (PubChem CID 55602967) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[3-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]isoindole-1,3-dione
PubChem CID55602967
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name2-[3-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]isoindole-1,3-dione
SMILESCc1ccc(OCc2nnc(SCCCN3C(=O)c4ccccc4C3=O)o2)cc1
InChIInChI=1S/C21H19N3O4S/c1-14-7-9-15(10-8-14)27-13-18-22-23-21(28-18)29-12-4-11-24-19(25)16-5-2-3-6-17(16)20(24)26/h2-3,5-10H,4,11-13H2,1H3
InChIKeyMVKZNCWGDIMRLJ-UHFFFAOYSA-N
XLogP3.74
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(2-ethoxyethylsulfanyl)-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 60561546
3-methyl-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]quinazolin-4-one
CID 38843156
2-methyl-1-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-2-ol
CID 111112354
2-[(4-tert-butylphenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 52576949
2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 47774160
2-[(4-chlorophenoxy)methyl]-5-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 38834490
2-[[5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 53263404
1-(3,4-dichlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 55602941
2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 9422565
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 39364627
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1134682
N-(2,5-dimethylphenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1276560

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]isoindole-1,3-dione (CID 55602967) is 2-[3-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]isoindole-1,3-dione is Cc1ccc(OCc2nnc(SCCCN3C(=O)c4ccccc4C3=O)o2)cc1.
What is the InChIKey of 2-[3-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]isoindole-1,3-dione?
The InChIKey is MVKZNCWGDIMRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-14-7-9-15(10-8-14)27-13-18-22-23-21(28-18)29-12-4-11-24-19(25)16-5-2-3-6-17(16)20(24)26/h2-3,5-10H,4,11-13H2,1H3.
What are the key properties of 2-[3-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]isoindole-1,3-dione?
2-[3-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]isoindole-1,3-dione has a molecular weight of 409.47 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 55602967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).