2-[(1R)-1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione

C22H21N3O5S — CID 100666950

IUPAC2-[(1R)-1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2noc([C@@H](CCSC)N3C(=O)c4ccccc4C3=O)n2)cc1OC
InChIInChI=1S/C22H21N3O5S/c1-28-17-9-8-13(12-18(17)29-2)19-23-20(30-24-19)16(10-11-31-3)25-21(26)14-6-4-5-7-15(14)22(25)27/h4-9,12,16H,10-11H2,1-3H3/t16-/m1/s1
InChIKeyJJIOHDQVDKHHCM-MRXNPFEDSA-N
MW439.49 g/mol
LogP3.84
Rot. Bonds8

About 2-[(1R)-1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione

2-[(1R)-1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione (PubChem CID 100666950) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[(1R)-1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R)-1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione
PubChem CID100666950
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name2-[(1R)-1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2noc([C@@H](CCSC)N3C(=O)c4ccccc4C3=O)n2)cc1OC
InChIInChI=1S/C22H21N3O5S/c1-28-17-9-8-13(12-18(17)29-2)19-23-20(30-24-19)16(10-11-31-3)25-21(26)14-6-4-5-7-15(14)22(25)27/h4-9,12,16H,10-11H2,1-3H3/t16-/m1/s1
InChIKeyJJIOHDQVDKHHCM-MRXNPFEDSA-N
XLogP3.84
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione
CID 91811119
2-[3-methylsulfanyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione
CID 91811115
2-[3-methylsulfonyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione
CID 91811089
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17423413
2-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione
CID 42563753
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 43630163
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 52994442
(2S)-2-amino-2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 93251327
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
CID 27375067
3-(3,4-dimethoxyphenyl)-5-[(1S)-1-(4-methoxyphenoxy)ethyl]-1,2,4-oxadiazole
CID 2203125
3-(3,4-dimethoxyphenyl)-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 8895210
2-bromo-N-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101490

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1R)-1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione (CID 100666950) is 2-[(1R)-1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R)-1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1R)-1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione is COc1ccc(-c2noc([C@@H](CCSC)N3C(=O)c4ccccc4C3=O)n2)cc1OC.
What is the InChIKey of 2-[(1R)-1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione?
The InChIKey is JJIOHDQVDKHHCM-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-28-17-9-8-13(12-18(17)29-2)19-23-20(30-24-19)16(10-11-31-3)25-21(26)14-6-4-5-7-15(14)22(25)27/h4-9,12,16H,10-11H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-[(1R)-1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione?
2-[(1R)-1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione has a molecular weight of 439.49 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 100666950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).