3-[2-oxo-6-(2H-triazol-4-ylsulfanyl)benzo[cd]indol-1-yl]piperidine-2,6-dione

C18H13N5O3S — CID 155710450

IUPAC3-[2-oxo-6-(2H-triazol-4-ylsulfanyl)benzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cccc4c(Sc5cn[nH]n5)ccc2c34)C(=O)N1
InChIInChI=1S/C18H13N5O3S/c24-14-7-5-12(17(25)20-14)23-11-4-6-13(27-15-8-19-22-21-15)9-2-1-3-10(16(9)11)18(23)26/h1-4,6,8,12H,5,7H2,(H,19,21,22)(H,20,24,25)
InChIKeyZWRORZAJRGKISO-UHFFFAOYSA-N
MW379.40 g/mol
LogP1.87
Rot. Bonds3

About 3-[2-oxo-6-(2H-triazol-4-ylsulfanyl)benzo[cd]indol-1-yl]piperidine-2,6-dione

3-[2-oxo-6-(2H-triazol-4-ylsulfanyl)benzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155710450) has the molecular formula C18H13N5O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is 3-[2-oxo-6-(2H-triazol-4-ylsulfanyl)benzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-oxo-6-(2H-triazol-4-ylsulfanyl)benzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID155710450
Molecular FormulaC18H13N5O3S
Molecular Weight379.40 g/mol
Exact Mass379.07
IUPAC Name3-[2-oxo-6-(2H-triazol-4-ylsulfanyl)benzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cccc4c(Sc5cn[nH]n5)ccc2c34)C(=O)N1
InChIInChI=1S/C18H13N5O3S/c24-14-7-5-12(17(25)20-14)23-11-4-6-13(27-15-8-19-22-21-15)9-2-1-3-10(16(9)11)18(23)26/h1-4,6,8,12H,5,7H2,(H,19,21,22)(H,20,24,25)
InChIKeyZWRORZAJRGKISO-UHFFFAOYSA-N
XLogP1.87
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-9-(2H-triazol-4-yloxy)-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710312
1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonitrile
CID 155194697
3-[9-[hydroxy(phenyl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710760
3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione
CID 163258587
3-[2-oxo-6-(pyridin-2-ylamino)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155710559
4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde
CID 155195102
3-[2-oxo-5-(4-propan-2-ylpiperazin-1-yl)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163259069
3-[9-[amino-(5-sulfanyl-1,3-thiazol-2-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 167187631
3-[2-oxo-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194509
3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710381
3-[9-[fluoro(1,3-thiazol-5-yl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710675
3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 169102169

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-6-(2H-triazol-4-ylsulfanyl)benzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[2-oxo-6-(2H-triazol-4-ylsulfanyl)benzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155710450) is 3-[2-oxo-6-(2H-triazol-4-ylsulfanyl)benzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-oxo-6-(2H-triazol-4-ylsulfanyl)benzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-oxo-6-(2H-triazol-4-ylsulfanyl)benzo[cd]indol-1-yl]piperidine-2,6-dione is O=C1CCC(N2C(=O)c3cccc4c(Sc5cn[nH]n5)ccc2c34)C(=O)N1.
What is the InChIKey of 3-[2-oxo-6-(2H-triazol-4-ylsulfanyl)benzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is ZWRORZAJRGKISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3S/c24-14-7-5-12(17(25)20-14)23-11-4-6-13(27-15-8-19-22-21-15)9-2-1-3-10(16(9)11)18(23)26/h1-4,6,8,12H,5,7H2,(H,19,21,22)(H,20,24,25).
What are the key properties of 3-[2-oxo-6-(2H-triazol-4-ylsulfanyl)benzo[cd]indol-1-yl]piperidine-2,6-dione?
3-[2-oxo-6-(2H-triazol-4-ylsulfanyl)benzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 379.40 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-6-(2H-triazol-4-ylsulfanyl)benzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155710450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).