methyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate

C18H26N2O3S — CID 8754615

IUPACmethyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)NCCSCc2ccccc2)CC1
InChIInChI=1S/C18H26N2O3S/c1-23-18(22)16-7-10-20(11-8-16)13-17(21)19-9-12-24-14-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3,(H,19,21)
InChIKeyGUWQTRKQBOACNC-UHFFFAOYSA-N
MW350.48 g/mol
LogP1.92
Rot. Bonds8

About methyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate

methyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 8754615) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is methyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate
PubChem CID8754615
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Namemethyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CC(=O)NCCSCc2ccccc2)CC1
InChIInChI=1S/C18H26N2O3S/c1-23-18(22)16-7-10-20(11-8-16)13-17(21)19-9-12-24-14-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3,(H,19,21)
InChIKeyGUWQTRKQBOACNC-UHFFFAOYSA-N
XLogP1.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-3-carboxamide
CID 8545242
methyl 1-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754699
methyl 1-[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl]piperidine-4-carboxylate
CID 8754473
methyl 1-[2-oxo-2-[3-(1-phenylethoxy)propylamino]ethyl]piperidine-4-carboxylate
CID 87012839
methyl 1-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperidine-4-carboxylate
CID 8742230
1-[2-oxo-2-(3-phenylpropylamino)ethyl]piperidine-4-carboxylic acid
CID 119908236
2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)acetamide
CID 42851078
N-(3-methoxypropyl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidine-4-carboxamide
CID 55909398
N-benzyl-1-[2-(butylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 27107050
N-(2-benzylsulfanylethyl)-2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 7630358
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55633459
1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 45009188

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate (CID 8754615) is methyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CC(=O)NCCSCc2ccccc2)CC1.
What is the InChIKey of methyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is GUWQTRKQBOACNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-23-18(22)16-7-10-20(11-8-16)13-17(21)19-9-12-24-14-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3,(H,19,21).
What are the key properties of methyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate?
methyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 350.48 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-benzylsulfanylethylamino)-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 8754615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).