2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione

C19H22N4O4S — CID 175716595

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(SCCN4CCNCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C19H22N4O4S/c24-15-5-4-13(17(25)21-15)23-18(26)12-2-1-3-14(16(12)19(23)27)28-11-10-22-8-6-20-7-9-22/h1-3,13,20H,4-11H2,(H,21,24,25)
InChIKeyCREUNIWRWXNEFD-UHFFFAOYSA-N
MW402.48 g/mol
LogP0.09
Rot. Bonds5

About 2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione (PubChem CID 175716595) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione
PubChem CID175716595
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(SCCN4CCNCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C19H22N4O4S/c24-15-5-4-13(17(25)21-15)23-18(26)12-2-1-3-14(16(12)19(23)27)28-11-10-22-8-6-20-7-9-22/h1-3,13,20H,4-11H2,(H,21,24,25)
InChIKeyCREUNIWRWXNEFD-UHFFFAOYSA-N
XLogP0.09
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione
CID 175716645
2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethoxy)isoindole-1,3-dione
CID 155292487
2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylamino)isoindole-1,3-dione
CID 150346621
2-(2,6-dioxopiperidin-3-yl)-4-ethylsulfanylisoindole-1,3-dione
CID 164762929
2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione
CID 164762955
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]isoindole-1,3-dione
CID 155292499
2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione
CID 154689949
2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione
CID 151932703
2-(2,6-dioxopiperidin-3-yl)-4-[2-(2-piperazin-1-ylethoxy)ethoxy]isoindole-1,3-dione;dihydrochloride
CID 155292496
4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153351805
4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177098397
2-[(3S)-2,6-dioxopiperidin-3-yl]-4-[5-(2-piperazin-1-ylethoxy)pentyl]isoindole-1,3-dione
CID 155673288

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione (CID 175716595) is 2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(SCCN4CCNCC4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione?
The InChIKey is CREUNIWRWXNEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c24-15-5-4-13(17(25)21-15)23-18(26)12-2-1-3-14(16(12)19(23)27)28-11-10-22-8-6-20-7-9-22/h1-3,13,20H,4-11H2,(H,21,24,25).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione has a molecular weight of 402.48 g/mol, XLogP of 0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione is sourced from PubChem (CID 175716595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).