ethyl 4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazine-1-carboxylate

C17H24N2O3S — CID 951587

IUPACethyl 4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCSc2ccc(C)cc2)CC1
InChIInChI=1S/C17H24N2O3S/c1-3-22-17(21)19-11-9-18(10-12-19)16(20)8-13-23-15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3
InChIKeyFSXVUXYVZSTRLO-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.78
Rot. Bonds5

About ethyl 4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazine-1-carboxylate

ethyl 4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazine-1-carboxylate (PubChem CID 951587) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is ethyl 4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazine-1-carboxylate
PubChem CID951587
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Nameethyl 4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCSc2ccc(C)cc2)CC1
InChIInChI=1S/C17H24N2O3S/c1-3-22-17(21)19-11-9-18(10-12-19)16(20)8-13-23-15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3
InChIKeyFSXVUXYVZSTRLO-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazine-1-carboxylate (CID 951587) is ethyl 4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCSc2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazine-1-carboxylate?
The InChIKey is FSXVUXYVZSTRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-3-22-17(21)19-11-9-18(10-12-19)16(20)8-13-23-15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3.
What are the key properties of ethyl 4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazine-1-carboxylate has a molecular weight of 336.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 951587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).