2-[3-methylsulfanyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione

C19H16N4O3S — CID 91811115

IUPAC2-[3-methylsulfanyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione
SMILESCSCCC(c1nc(-c2ccncc2)no1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16N4O3S/c1-27-11-8-15(17-21-16(22-26-17)12-6-9-20-10-7-12)23-18(24)13-4-2-3-5-14(13)19(23)25/h2-7,9-10,15H,8,11H2,1H3
InChIKeySHTWWCLDYFWPSG-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.22
Rot. Bonds6

About 2-[3-methylsulfanyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione

2-[3-methylsulfanyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione (PubChem CID 91811115) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[3-methylsulfanyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-methylsulfanyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione
PubChem CID91811115
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name2-[3-methylsulfanyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione
SMILESCSCCC(c1nc(-c2ccncc2)no1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16N4O3S/c1-27-11-8-15(17-21-16(22-26-17)12-6-9-20-10-7-12)23-18(24)13-4-2-3-5-14(13)19(23)25/h2-7,9-10,15H,8,11H2,1H3
InChIKeySHTWWCLDYFWPSG-UHFFFAOYSA-N
XLogP3.22
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methylsulfanyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-methylsulfanyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione (CID 91811115) is 2-[3-methylsulfanyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-methylsulfanyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-methylsulfanyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione is CSCCC(c1nc(-c2ccncc2)no1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-methylsulfanyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione?
The InChIKey is SHTWWCLDYFWPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-27-11-8-15(17-21-16(22-26-17)12-6-9-20-10-7-12)23-18(24)13-4-2-3-5-14(13)19(23)25/h2-7,9-10,15H,8,11H2,1H3.
What are the key properties of 2-[3-methylsulfanyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione?
2-[3-methylsulfanyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione has a molecular weight of 380.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylsulfanyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 91811115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).