[2-oxo-2-(2-oxochromen-3-yl)ethyl] 4-benzylpiperidine-1-carbodithioate

C24H23NO3S2 — CID 11797260

IUPAC[2-oxo-2-(2-oxochromen-3-yl)ethyl] 4-benzylpiperidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCC(Cc2ccccc2)CC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C24H23NO3S2/c26-21(20-15-19-8-4-5-9-22(19)28-23(20)27)16-30-24(29)25-12-10-18(11-13-25)14-17-6-2-1-3-7-17/h1-9,15,18H,10-14,16H2
InChIKeyQEYYABABCMUENG-UHFFFAOYSA-N
MW437.59 g/mol
LogP4.95
Rot. Bonds5

About [2-oxo-2-(2-oxochromen-3-yl)ethyl] 4-benzylpiperidine-1-carbodithioate

[2-oxo-2-(2-oxochromen-3-yl)ethyl] 4-benzylpiperidine-1-carbodithioate (PubChem CID 11797260) has the molecular formula C24H23NO3S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is [2-oxo-2-(2-oxochromen-3-yl)ethyl] 4-benzylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxochromen-3-yl)ethyl] 4-benzylpiperidine-1-carbodithioate
PubChem CID11797260
Molecular FormulaC24H23NO3S2
Molecular Weight437.59 g/mol
Exact Mass437.11
IUPAC Name[2-oxo-2-(2-oxochromen-3-yl)ethyl] 4-benzylpiperidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCC(Cc2ccccc2)CC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C24H23NO3S2/c26-21(20-15-19-8-4-5-9-22(19)28-23(20)27)16-30-24(29)25-12-10-18(11-13-25)14-17-6-2-1-3-7-17/h1-9,15,18H,10-14,16H2
InChIKeyQEYYABABCMUENG-UHFFFAOYSA-N
XLogP4.95
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(2-oxochromen-3-yl)ethyl] 4-benzylpiperidine-1-carbodithioate with MolForge

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

Launch Full Analysis

Related Compounds

3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-2-one
CID 62372877
3-(2-benzylmorpholine-4-carbonyl)chromen-2-one
CID 110740953
3-[3-(4-methylpiperidin-1-yl)propanoyl]chromen-2-one
CID 25156898
2-oxochromene-3-carboxylic acid
CID 161011590
3-(3-piperidin-1-ylpropanoyl)chromen-2-one
CID 25156895
3-[2-(2-aminophenyl)sulfanylacetyl]chromen-2-one
CID 8553851
4-benzyl-N-phenylpiperidine-1-carboxamide
CID 5064762
2-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylacetamide
CID 3560152
3-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
CID 86853717
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
(4-benzylpiperidin-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 40606305
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxochromen-3-yl)ethyl] 4-benzylpiperidine-1-carbodithioate?
The IUPAC name of [2-oxo-2-(2-oxochromen-3-yl)ethyl] 4-benzylpiperidine-1-carbodithioate (CID 11797260) is [2-oxo-2-(2-oxochromen-3-yl)ethyl] 4-benzylpiperidine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-(2-oxochromen-3-yl)ethyl] 4-benzylpiperidine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-(2-oxochromen-3-yl)ethyl] 4-benzylpiperidine-1-carbodithioate is O=C(CSC(=S)N1CCC(Cc2ccccc2)CC1)c1cc2ccccc2oc1=O.
What is the InChIKey of [2-oxo-2-(2-oxochromen-3-yl)ethyl] 4-benzylpiperidine-1-carbodithioate?
The InChIKey is QEYYABABCMUENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S2/c26-21(20-15-19-8-4-5-9-22(19)28-23(20)27)16-30-24(29)25-12-10-18(11-13-25)14-17-6-2-1-3-7-17/h1-9,15,18H,10-14,16H2.
What are the key properties of [2-oxo-2-(2-oxochromen-3-yl)ethyl] 4-benzylpiperidine-1-carbodithioate?
[2-oxo-2-(2-oxochromen-3-yl)ethyl] 4-benzylpiperidine-1-carbodithioate has a molecular weight of 437.59 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxochromen-3-yl)ethyl] 4-benzylpiperidine-1-carbodithioate is sourced from PubChem (CID 11797260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).