3-[2-(4-benzylpiperidin-1-yl)ethyl]thiomorpholine

C18H28N2S — CID 66422118

IUPAC3-[2-(4-benzylpiperidin-1-yl)ethyl]thiomorpholine
SMILESc1ccc(CC2CCN(CCC3CSCCN3)CC2)cc1
InChIInChI=1S/C18H28N2S/c1-2-4-16(5-3-1)14-17-6-10-20(11-7-17)12-8-18-15-21-13-9-19-18/h1-5,17-19H,6-15H2
InChIKeyUGOWRTIVBSTHEH-UHFFFAOYSA-N
MW304.50 g/mol
LogP3.04
Rot. Bonds5

About 3-[2-(4-benzylpiperidin-1-yl)ethyl]thiomorpholine

3-[2-(4-benzylpiperidin-1-yl)ethyl]thiomorpholine (PubChem CID 66422118) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperidin-1-yl)ethyl]thiomorpholine.

Molecular Properties

Compound Name3-[2-(4-benzylpiperidin-1-yl)ethyl]thiomorpholine
PubChem CID66422118
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC Name3-[2-(4-benzylpiperidin-1-yl)ethyl]thiomorpholine
SMILESc1ccc(CC2CCN(CCC3CSCCN3)CC2)cc1
InChIInChI=1S/C18H28N2S/c1-2-4-16(5-3-1)14-17-6-10-20(11-7-17)12-8-18-15-21-13-9-19-18/h1-5,17-19H,6-15H2
InChIKeyUGOWRTIVBSTHEH-UHFFFAOYSA-N
XLogP3.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)ethyl]thiomorpholine?
The IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)ethyl]thiomorpholine (CID 66422118) is 3-[2-(4-benzylpiperidin-1-yl)ethyl]thiomorpholine.
What is the SMILES notation for 3-[2-(4-benzylpiperidin-1-yl)ethyl]thiomorpholine?
The canonical SMILES for 3-[2-(4-benzylpiperidin-1-yl)ethyl]thiomorpholine is c1ccc(CC2CCN(CCC3CSCCN3)CC2)cc1.
What is the InChIKey of 3-[2-(4-benzylpiperidin-1-yl)ethyl]thiomorpholine?
The InChIKey is UGOWRTIVBSTHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-2-4-16(5-3-1)14-17-6-10-20(11-7-17)12-8-18-15-21-13-9-19-18/h1-5,17-19H,6-15H2.
What are the key properties of 3-[2-(4-benzylpiperidin-1-yl)ethyl]thiomorpholine?
3-[2-(4-benzylpiperidin-1-yl)ethyl]thiomorpholine has a molecular weight of 304.50 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzylpiperidin-1-yl)ethyl]thiomorpholine is sourced from PubChem (CID 66422118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).