ethyl 4-(3-phenylsulfanylpropanoyl)piperazine-1-carboxylate

C16H22N2O3S — CID 883079

IUPACethyl 4-(3-phenylsulfanylpropanoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCSc2ccccc2)CC1
InChIInChI=1S/C16H22N2O3S/c1-2-21-16(20)18-11-9-17(10-12-18)15(19)8-13-22-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeyGGJMPUXEHLQFDO-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.47
Rot. Bonds5

About ethyl 4-(3-phenylsulfanylpropanoyl)piperazine-1-carboxylate

ethyl 4-(3-phenylsulfanylpropanoyl)piperazine-1-carboxylate (PubChem CID 883079) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is ethyl 4-(3-phenylsulfanylpropanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-phenylsulfanylpropanoyl)piperazine-1-carboxylate
PubChem CID883079
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Nameethyl 4-(3-phenylsulfanylpropanoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCSc2ccccc2)CC1
InChIInChI=1S/C16H22N2O3S/c1-2-21-16(20)18-11-9-17(10-12-18)15(19)8-13-22-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeyGGJMPUXEHLQFDO-UHFFFAOYSA-N
XLogP2.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-phenylsulfanylpropanoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-phenylsulfanylpropanoyl)piperazine-1-carboxylate (CID 883079) is ethyl 4-(3-phenylsulfanylpropanoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-phenylsulfanylpropanoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-phenylsulfanylpropanoyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCSc2ccccc2)CC1.
What is the InChIKey of ethyl 4-(3-phenylsulfanylpropanoyl)piperazine-1-carboxylate?
The InChIKey is GGJMPUXEHLQFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-2-21-16(20)18-11-9-17(10-12-18)15(19)8-13-22-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3.
What are the key properties of ethyl 4-(3-phenylsulfanylpropanoyl)piperazine-1-carboxylate?
ethyl 4-(3-phenylsulfanylpropanoyl)piperazine-1-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-phenylsulfanylpropanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 883079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).