[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

C21H30N2O3S2 — CID 55402902

IUPAC[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCCc1ccc(CN(C)C(=O)COC(=O)CSC(=S)N2CCC(C)CC2)cc1
InChIInChI=1S/C21H30N2O3S2/c1-4-17-5-7-18(8-6-17)13-22(3)19(24)14-26-20(25)15-28-21(27)23-11-9-16(2)10-12-23/h5-8,16H,4,9-15H2,1-3H3
InChIKeyHWFIBKDYTWXRJM-UHFFFAOYSA-N
MW422.62 g/mol
LogP3.50
Rot. Bonds7

About [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (PubChem CID 55402902) has the molecular formula C21H30N2O3S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
PubChem CID55402902
Molecular FormulaC21H30N2O3S2
Molecular Weight422.62 g/mol
Exact Mass422.17
IUPAC Name[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCCc1ccc(CN(C)C(=O)COC(=O)CSC(=S)N2CCC(C)CC2)cc1
InChIInChI=1S/C21H30N2O3S2/c1-4-17-5-7-18(8-6-17)13-22(3)19(24)14-26-20(25)15-28-21(27)23-11-9-16(2)10-12-23/h5-8,16H,4,9-15H2,1-3H3
InChIKeyHWFIBKDYTWXRJM-UHFFFAOYSA-N
XLogP3.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The IUPAC name of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (CID 55402902) is [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.
What is the SMILES notation for [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The canonical SMILES for [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is CCc1ccc(CN(C)C(=O)COC(=O)CSC(=S)N2CCC(C)CC2)cc1.
What is the InChIKey of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The InChIKey is HWFIBKDYTWXRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S2/c1-4-17-5-7-18(8-6-17)13-22(3)19(24)14-26-20(25)15-28-21(27)23-11-9-16(2)10-12-23/h5-8,16H,4,9-15H2,1-3H3.
What are the key properties of [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate has a molecular weight of 422.62 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is sourced from PubChem (CID 55402902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).