[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

C19H25FN2O3S2 — CID 55391783

IUPAC[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC1CCN(C(=S)SCC(=O)OCC(=O)N(C)Cc2cccc(F)c2)CC1
InChIInChI=1S/C19H25FN2O3S2/c1-14-6-8-22(9-7-14)19(26)27-13-18(24)25-12-17(23)21(2)11-15-4-3-5-16(20)10-15/h3-5,10,14H,6-9,11-13H2,1-2H3
InChIKeyZLSVIYLARKGXEY-UHFFFAOYSA-N
MW412.55 g/mol
LogP3.08
Rot. Bonds6

About [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (PubChem CID 55391783) has the molecular formula C19H25FN2O3S2 and a molecular weight of 412.55 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
PubChem CID55391783
Molecular FormulaC19H25FN2O3S2
Molecular Weight412.55 g/mol
Exact Mass412.13
IUPAC Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC1CCN(C(=S)SCC(=O)OCC(=O)N(C)Cc2cccc(F)c2)CC1
InChIInChI=1S/C19H25FN2O3S2/c1-14-6-8-22(9-7-14)19(26)27-13-18(24)25-12-17(23)21(2)11-15-4-3-5-16(20)10-15/h3-5,10,14H,6-9,11-13H2,1-2H3
InChIKeyZLSVIYLARKGXEY-UHFFFAOYSA-N
XLogP3.08
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55402902
3-amino-N-[(3-fluorophenyl)methyl]-N-methyl-3-sulfanylidenepropanamide
CID 28942552
N-[(3-fluorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 60636361
[2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722124
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55472501
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
CID 51511979
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319175
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 40690849
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(5S,6S)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 7955970
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722135
1-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8530730
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 55380147

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (CID 55391783) is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.
What is the SMILES notation for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The canonical SMILES for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is CC1CCN(C(=S)SCC(=O)OCC(=O)N(C)Cc2cccc(F)c2)CC1.
What is the InChIKey of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The InChIKey is ZLSVIYLARKGXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O3S2/c1-14-6-8-22(9-7-14)19(26)27-13-18(24)25-12-17(23)21(2)11-15-4-3-5-16(20)10-15/h3-5,10,14H,6-9,11-13H2,1-2H3.
What are the key properties of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate has a molecular weight of 412.55 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is sourced from PubChem (CID 55391783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).