6-(1,3-benzodioxol-5-yl)-3-(1,3-dithiolan-2-ylidene)-1-(4-methylphenyl)piperidine-2,4-dione

C22H19NO4S2 — CID 102171790

IUPAC6-(1,3-benzodioxol-5-yl)-3-(1,3-dithiolan-2-ylidene)-1-(4-methylphenyl)piperidine-2,4-dione
SMILESCc1ccc(N2C(=O)C(=C3SCCS3)C(=O)CC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H19NO4S2/c1-13-2-5-15(6-3-13)23-16(14-4-7-18-19(10-14)27-12-26-18)11-17(24)20(21(23)25)22-28-8-9-29-22/h2-7,10,16H,8-9,11-12H2,1H3
InChIKeyNFDZBSWNWIFVDY-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.46
Rot. Bonds2

About 6-(1,3-benzodioxol-5-yl)-3-(1,3-dithiolan-2-ylidene)-1-(4-methylphenyl)piperidine-2,4-dione

6-(1,3-benzodioxol-5-yl)-3-(1,3-dithiolan-2-ylidene)-1-(4-methylphenyl)piperidine-2,4-dione (PubChem CID 102171790) has the molecular formula C22H19NO4S2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-3-(1,3-dithiolan-2-ylidene)-1-(4-methylphenyl)piperidine-2,4-dione.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-3-(1,3-dithiolan-2-ylidene)-1-(4-methylphenyl)piperidine-2,4-dione
PubChem CID102171790
Molecular FormulaC22H19NO4S2
Molecular Weight425.53 g/mol
Exact Mass425.08
IUPAC Name6-(1,3-benzodioxol-5-yl)-3-(1,3-dithiolan-2-ylidene)-1-(4-methylphenyl)piperidine-2,4-dione
SMILESCc1ccc(N2C(=O)C(=C3SCCS3)C(=O)CC2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H19NO4S2/c1-13-2-5-15(6-3-13)23-16(14-4-7-18-19(10-14)27-12-26-18)11-17(24)20(21(23)25)22-28-8-9-29-22/h2-7,10,16H,8-9,11-12H2,1H3
InChIKeyNFDZBSWNWIFVDY-UHFFFAOYSA-N
XLogP4.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-3-(1,3-dithiolan-2-ylidene)-1-(4-methylphenyl)piperidine-2,4-dione?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-3-(1,3-dithiolan-2-ylidene)-1-(4-methylphenyl)piperidine-2,4-dione (CID 102171790) is 6-(1,3-benzodioxol-5-yl)-3-(1,3-dithiolan-2-ylidene)-1-(4-methylphenyl)piperidine-2,4-dione.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-3-(1,3-dithiolan-2-ylidene)-1-(4-methylphenyl)piperidine-2,4-dione?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-3-(1,3-dithiolan-2-ylidene)-1-(4-methylphenyl)piperidine-2,4-dione is Cc1ccc(N2C(=O)C(=C3SCCS3)C(=O)CC2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-3-(1,3-dithiolan-2-ylidene)-1-(4-methylphenyl)piperidine-2,4-dione?
The InChIKey is NFDZBSWNWIFVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S2/c1-13-2-5-15(6-3-13)23-16(14-4-7-18-19(10-14)27-12-26-18)11-17(24)20(21(23)25)22-28-8-9-29-22/h2-7,10,16H,8-9,11-12H2,1H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-3-(1,3-dithiolan-2-ylidene)-1-(4-methylphenyl)piperidine-2,4-dione?
6-(1,3-benzodioxol-5-yl)-3-(1,3-dithiolan-2-ylidene)-1-(4-methylphenyl)piperidine-2,4-dione has a molecular weight of 425.53 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-3-(1,3-dithiolan-2-ylidene)-1-(4-methylphenyl)piperidine-2,4-dione is sourced from PubChem (CID 102171790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).