[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

C19H26N2O4S2 — CID 8722172

IUPAC[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCOc1ccc(CNC(=O)COC(=O)CSC(=S)N2CCC(C)CC2)cc1
InChIInChI=1S/C19H26N2O4S2/c1-14-7-9-21(10-8-14)19(26)27-13-18(23)25-12-17(22)20-11-15-3-5-16(24-2)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,20,22)
InChIKeyNRCGDKPREMJMAH-UHFFFAOYSA-N
MW410.56 g/mol
LogP2.60
Rot. Bonds7

About [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (PubChem CID 8722172) has the molecular formula C19H26N2O4S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
PubChem CID8722172
Molecular FormulaC19H26N2O4S2
Molecular Weight410.56 g/mol
Exact Mass410.13
IUPAC Name[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCOc1ccc(CNC(=O)COC(=O)CSC(=S)N2CCC(C)CC2)cc1
InChIInChI=1S/C19H26N2O4S2/c1-14-7-9-21(10-8-14)19(26)27-13-18(23)25-12-17(22)20-11-15-3-5-16(24-2)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,20,22)
InChIKeyNRCGDKPREMJMAH-UHFFFAOYSA-N
XLogP2.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.60
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-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722137
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(pyrrolidine-1-carbothioylsulfanyl)acetate
CID 8660248
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722135
N-[(4-methoxyphenyl)methyl]-2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]acetamide
CID 111210945
N-[(4-methoxyphenyl)methyl]-3-(4-methylpiperidin-1-yl)propanamide
CID 109014498
[2-(3-acetylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722124
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 8722126
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27667616
N-[(4-methoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210992
[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299157
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 27737938
2-methoxy-N-[(4-methoxyphenyl)methyl]acetamide
CID 885776

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The IUPAC name of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (CID 8722172) is [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is COc1ccc(CNC(=O)COC(=O)CSC(=S)N2CCC(C)CC2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The InChIKey is NRCGDKPREMJMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S2/c1-14-7-9-21(10-8-14)19(26)27-13-18(23)25-12-17(22)20-11-15-3-5-16(24-2)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,20,22).
What are the key properties of [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate has a molecular weight of 410.56 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is sourced from PubChem (CID 8722172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).