ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate

C17H25N3O3S — CID 8544935

IUPACethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)NCCSc2ccccc2)CC1
InChIInChI=1S/C17H25N3O3S/c1-2-23-17(22)20-11-9-19(10-12-20)14-16(21)18-8-13-24-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,18,21)
InChIKeyGEBITQUGVNSCKC-UHFFFAOYSA-N
MW351.47 g/mol
LogP1.67
Rot. Bonds7

About ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate

ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate (PubChem CID 8544935) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate
PubChem CID8544935
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Nameethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)NCCSc2ccccc2)CC1
InChIInChI=1S/C17H25N3O3S/c1-2-23-17(22)20-11-9-19(10-12-20)14-16(21)18-8-13-24-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,18,21)
InChIKeyGEBITQUGVNSCKC-UHFFFAOYSA-N
XLogP1.67
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.67
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

2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 9029313
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 8997761
ethyl 4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazine-1-carboxylate
CID 8932163
benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 58987158
2-ethoxy-N-(2-phenylsulfanylethyl)acetamide
CID 60668624
ethyl 4-[2-[(2-methyl-1-phenylpropyl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 46665939
ethyl 4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 8932090
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193
ethyl 4-[4-(2-phenylsulfanylethoxy)benzoyl]piperazine-1-carboxylate
CID 38002375
2-[4-(2-amino-2-phenylacetyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 119836348
ethyl 4-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]piperazine-1-carboxylate
CID 27154557
ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 110672480

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate (CID 8544935) is ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)NCCSc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate?
The InChIKey is GEBITQUGVNSCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-2-23-17(22)20-11-9-19(10-12-20)14-16(21)18-8-13-24-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,18,21).
What are the key properties of ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate?
ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate has a molecular weight of 351.47 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 8544935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).