[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

C20H26N2O4S2 — CID 8722179

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)CSC(=S)N2CCC(C)CC2)c1
InChIInChI=1S/C20H26N2O4S2/c1-13-7-9-22(10-8-13)20(27)28-12-18(24)26-15(3)19(25)21-17-6-4-5-16(11-17)14(2)23/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,21,25)/t15-/m0/s1
InChIKeyVIIYHBNOCRFZLV-HNNXBMFYSA-N
MW422.57 g/mol
LogP3.51
Rot. Bonds6

About [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (PubChem CID 8722179) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
PubChem CID8722179
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)CSC(=S)N2CCC(C)CC2)c1
InChIInChI=1S/C20H26N2O4S2/c1-13-7-9-22(10-8-13)20(27)28-12-18(24)26-15(3)19(25)21-17-6-4-5-16(11-17)14(2)23/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,21,25)/t15-/m0/s1
InChIKeyVIIYHBNOCRFZLV-HNNXBMFYSA-N
XLogP3.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.51
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-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722124
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8959548
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722218
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8959525
[(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] pyrrolidine-1-carbodithioate
CID 7583965
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717472
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7847996
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate
CID 7790319
trans-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7776691

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (CID 8722179) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)CSC(=S)N2CCC(C)CC2)c1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The InChIKey is VIIYHBNOCRFZLV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-13-7-9-22(10-8-13)20(27)28-12-18(24)26-15(3)19(25)21-17-6-4-5-16(11-17)14(2)23/h4-6,11,13,15H,7-10,12H2,1-3H3,(H,21,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate has a molecular weight of 422.57 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is sourced from PubChem (CID 8722179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).