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

C19H23N3O3S2 — CID 8722218

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC1CCN(C(=S)SCC(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H23N3O3S2/c1-13-7-9-22(10-8-13)19(26)27-12-17(23)25-14(2)18(24)21-16-5-3-15(11-20)4-6-16/h3-6,13-14H,7-10,12H2,1-2H3,(H,21,24)/t14-/m0/s1
InChIKeyQELZMWVTNGZTNJ-AWEZNQCLSA-N
MW405.55 g/mol
LogP3.18
Rot. Bonds5

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

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (PubChem CID 8722218) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
PubChem CID8722218
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC1CCN(C(=S)SCC(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H23N3O3S2/c1-13-7-9-22(10-8-13)19(26)27-12-17(23)25-14(2)18(24)21-16-5-3-15(11-20)4-6-16/h3-6,13-14H,7-10,12H2,1-2H3,(H,21,24)/t14-/m0/s1
InChIKeyQELZMWVTNGZTNJ-AWEZNQCLSA-N
XLogP3.18
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.18
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

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722211
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8959548
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722179
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8959525
[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
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 55404632
2-(4-cyanophenoxy)-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]propanamide
CID 87037828
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8660645
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773310
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906790
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848233

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (CID 8722218) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is CC1CCN(C(=S)SCC(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The InChIKey is QELZMWVTNGZTNJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-13-7-9-22(10-8-13)19(26)27-12-17(23)25-14(2)18(24)21-16-5-3-15(11-20)4-6-16/h3-6,13-14H,7-10,12H2,1-2H3,(H,21,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate has a molecular weight of 405.55 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is sourced from PubChem (CID 8722218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).