[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

C18H23ClN2O3S2 — CID 8959525

IUPAC[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC1CCN(C(=S)SCC(=O)O[C@@H](C)C(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C18H23ClN2O3S2/c1-12-7-9-21(10-8-12)18(25)26-11-16(22)24-13(2)17(23)20-15-6-4-3-5-14(15)19/h3-6,12-13H,7-11H2,1-2H3,(H,20,23)/t13-/m0/s1
InChIKeyGBSNUDJOPFEFNE-ZDUSSCGKSA-N
MW414.98 g/mol
LogP3.96
Rot. Bonds5

About [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (PubChem CID 8959525) has the molecular formula C18H23ClN2O3S2 and a molecular weight of 414.98 g/mol. Its IUPAC name is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
PubChem CID8959525
Molecular FormulaC18H23ClN2O3S2
Molecular Weight414.98 g/mol
Exact Mass414.08
IUPAC Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC1CCN(C(=S)SCC(=O)O[C@@H](C)C(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C18H23ClN2O3S2/c1-12-7-9-21(10-8-12)18(25)26-11-16(22)24-13(2)17(23)20-15-6-4-3-5-14(15)19/h3-6,12-13H,7-11H2,1-2H3,(H,20,23)/t13-/m0/s1
InChIKeyGBSNUDJOPFEFNE-ZDUSSCGKSA-N
XLogP3.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722211
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55423853
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8959535
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722179
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722218
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8660645
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8959990
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55404632
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722126
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27666413
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 55417653
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999464

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (CID 8959525) is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is CC1CCN(C(=S)SCC(=O)O[C@@H](C)C(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The InChIKey is GBSNUDJOPFEFNE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23ClN2O3S2/c1-12-7-9-21(10-8-12)18(25)26-11-16(22)24-13(2)17(23)20-15-6-4-3-5-14(15)19/h3-6,12-13H,7-11H2,1-2H3,(H,20,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate has a molecular weight of 414.98 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is sourced from PubChem (CID 8959525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).