[2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

C19H24N2O4S2 — CID 8722124

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)CSC(=S)N2CCC(C)CC2)c1
InChIInChI=1S/C19H24N2O4S2/c1-13-6-8-21(9-7-13)19(26)27-12-18(24)25-11-17(23)20-16-5-3-4-15(10-16)14(2)22/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,20,23)
InChIKeyCPXBINBUPIAPTN-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.12
Rot. Bonds6

About [2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

[2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (PubChem CID 8722124) has the molecular formula C19H24N2O4S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
PubChem CID8722124
Molecular FormulaC19H24N2O4S2
Molecular Weight408.55 g/mol
Exact Mass408.12
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)CSC(=S)N2CCC(C)CC2)c1
InChIInChI=1S/C19H24N2O4S2/c1-13-6-8-21(9-7-13)19(26)27-12-18(24)25-11-17(23)20-16-5-3-4-15(10-16)14(2)22/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,20,23)
InChIKeyCPXBINBUPIAPTN-UHFFFAOYSA-N
XLogP3.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722135
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722179
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722126
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 27737938
(2-anilino-2-oxoethyl) 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8660171
[2-(3-acetylanilino)-2-oxoethyl] propanoate
CID 7851353
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722137
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722172
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 5162545
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(3-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 2524577
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55391783

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (CID 8722124) is [2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is CC(=O)c1cccc(NC(=O)COC(=O)CSC(=S)N2CCC(C)CC2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The InChIKey is CPXBINBUPIAPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S2/c1-13-6-8-21(9-7-13)19(26)27-12-18(24)25-11-17(23)20-16-5-3-4-15(10-16)14(2)22/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,20,23).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
[2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate has a molecular weight of 408.55 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is sourced from PubChem (CID 8722124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).