ethyl 4-(2-benzylsulfanylpropanoyl)piperazine-1-carboxylate

C17H24N2O3S — CID 3153434

IUPACethyl 4-(2-benzylsulfanylpropanoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)SCc2ccccc2)CC1
InChIInChI=1S/C17H24N2O3S/c1-3-22-17(21)19-11-9-18(10-12-19)16(20)14(2)23-13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3
InChIKeyNCDLMUPBOQSDSC-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.61
Rot. Bonds5

About ethyl 4-(2-benzylsulfanylpropanoyl)piperazine-1-carboxylate

ethyl 4-(2-benzylsulfanylpropanoyl)piperazine-1-carboxylate (PubChem CID 3153434) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is ethyl 4-(2-benzylsulfanylpropanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-benzylsulfanylpropanoyl)piperazine-1-carboxylate
PubChem CID3153434
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Nameethyl 4-(2-benzylsulfanylpropanoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)SCc2ccccc2)CC1
InChIInChI=1S/C17H24N2O3S/c1-3-22-17(21)19-11-9-18(10-12-19)16(20)14(2)23-13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3
InChIKeyNCDLMUPBOQSDSC-UHFFFAOYSA-N
XLogP2.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-benzylsulfanylpropanoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-benzylsulfanylpropanoyl)piperazine-1-carboxylate (CID 3153434) is ethyl 4-(2-benzylsulfanylpropanoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-benzylsulfanylpropanoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-benzylsulfanylpropanoyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)SCc2ccccc2)CC1.
What is the InChIKey of ethyl 4-(2-benzylsulfanylpropanoyl)piperazine-1-carboxylate?
The InChIKey is NCDLMUPBOQSDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-3-22-17(21)19-11-9-18(10-12-19)16(20)14(2)23-13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3.
What are the key properties of ethyl 4-(2-benzylsulfanylpropanoyl)piperazine-1-carboxylate?
ethyl 4-(2-benzylsulfanylpropanoyl)piperazine-1-carboxylate has a molecular weight of 336.46 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-benzylsulfanylpropanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 3153434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).