3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H31N3O4S — CID 155665298

IUPAC3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCCCCCCCNC4COC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C23H31N3O4S/c27-21-10-9-19(22(28)25-21)26-13-18-17(23(26)29)7-6-8-20(18)31-12-5-3-1-2-4-11-24-16-14-30-15-16/h6-8,16,19,24H,1-5,9-15H2,(H,25,27,28)
InChIKeyZWQVEKXJBLFFGO-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.48
Rot. Bonds11

About 3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155665298) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155665298
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCCCCCCCNC4COC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C23H31N3O4S/c27-21-10-9-19(22(28)25-21)26-13-18-17(23(26)29)7-6-8-20(18)31-12-5-3-1-2-4-11-24-16-14-30-15-16/h6-8,16,19,24H,1-5,9-15H2,(H,25,27,28)
InChIKeyZWQVEKXJBLFFGO-UHFFFAOYSA-N
XLogP2.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-[7-[(4,4-dimethylcyclohexyl)amino]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689843
3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689612
N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]acetamide
CID 154689456
3-[7-(8-morpholin-4-yloctylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162427128
3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689383
3-[7-(10-morpholin-4-yldecylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689403
8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride
CID 162427147
12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
CID 153351519
3-[7-[7-(azocan-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689925
3-[3-oxo-7-[6-(1-tetracyclo[3.3.1.03,9.07,9]nonanylamino)hexylsulfanyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166921416
3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689464
3-[7-[7-(3-hydroxyazetidin-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689829

Frequently Asked Questions

What is the IUPAC name of 3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155665298) is 3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCCCCCCCNC4COC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZWQVEKXJBLFFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c27-21-10-9-19(22(28)25-21)26-13-18-17(23(26)29)7-6-8-20(18)31-12-5-3-1-2-4-11-24-16-14-30-15-16/h6-8,16,19,24H,1-5,9-15H2,(H,25,27,28).
What are the key properties of 3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 445.59 g/mol, XLogP of 2.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155665298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).