2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone

C20H24N2OS3 — CID 1108487

IUPAC2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
SMILESCc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1CCCCC1
InChIInChI=1S/C20H24N2OS3/c1-13-7-8-15-14(11-13)17-18(25-26-19(17)24)20(2,3)22(15)16(23)12-21-9-5-4-6-10-21/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeyXOSZHUXUZBXQIY-UHFFFAOYSA-N
MW404.63 g/mol
LogP5.58
Rot. Bonds2

About 2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone

2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone (PubChem CID 1108487) has the molecular formula C20H24N2OS3 and a molecular weight of 404.63 g/mol. Its IUPAC name is 2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone.

Molecular Properties

Compound Name2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
PubChem CID1108487
Molecular FormulaC20H24N2OS3
Molecular Weight404.63 g/mol
Exact Mass404.11
IUPAC Name2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone
SMILESCc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1CCCCC1
InChIInChI=1S/C20H24N2OS3/c1-13-7-8-15-14(11-13)17-18(25-26-19(17)24)20(2,3)22(15)16(23)12-21-9-5-4-6-10-21/h7-8,11H,4-6,9-10,12H2,1-3H3
InChIKeyXOSZHUXUZBXQIY-UHFFFAOYSA-N
XLogP5.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.63
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
The IUPAC name of 2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone (CID 1108487) is 2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone.
What is the SMILES notation for 2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
The canonical SMILES for 2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone is Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1CCCCC1.
What is the InChIKey of 2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
The InChIKey is XOSZHUXUZBXQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS3/c1-13-7-8-15-14(11-13)17-18(25-26-19(17)24)20(2,3)22(15)16(23)12-21-9-5-4-6-10-21/h7-8,11H,4-6,9-10,12H2,1-3H3.
What are the key properties of 2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone?
2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone has a molecular weight of 404.63 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-yl-1-(4,4,8-trimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)ethanone is sourced from PubChem (CID 1108487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).