2-ethyl-1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidine

C20H24FNO2S — CID 47010370

IUPAC2-ethyl-1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidine
SMILESCCC1CCCCN1Cc1cc(F)cc2c1OC(c1ccsc1)OC2
InChIInChI=1S/C20H24FNO2S/c1-2-18-5-3-4-7-22(18)11-15-9-17(21)10-16-12-23-20(24-19(15)16)14-6-8-25-13-14/h6,8-10,13,18,20H,2-5,7,11-12H2,1H3
InChIKeyMARXIEPXUFOSFT-UHFFFAOYSA-N
MW361.48 g/mol
LogP5.26
Rot. Bonds4

About 2-ethyl-1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidine

2-ethyl-1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidine (PubChem CID 47010370) has the molecular formula C20H24FNO2S and a molecular weight of 361.48 g/mol. Its IUPAC name is 2-ethyl-1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidine.

Molecular Properties

Compound Name2-ethyl-1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidine
PubChem CID47010370
Molecular FormulaC20H24FNO2S
Molecular Weight361.48 g/mol
Exact Mass361.15
IUPAC Name2-ethyl-1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidine
SMILESCCC1CCCCN1Cc1cc(F)cc2c1OC(c1ccsc1)OC2
InChIInChI=1S/C20H24FNO2S/c1-2-18-5-3-4-7-22(18)11-15-9-17(21)10-16-12-23-20(24-19(15)16)14-6-8-25-13-14/h6,8-10,13,18,20H,2-5,7,11-12H2,1H3
InChIKeyMARXIEPXUFOSFT-UHFFFAOYSA-N
XLogP5.26
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.48
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidine?
The IUPAC name of 2-ethyl-1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidine (CID 47010370) is 2-ethyl-1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidine.
What is the SMILES notation for 2-ethyl-1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidine?
The canonical SMILES for 2-ethyl-1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidine is CCC1CCCCN1Cc1cc(F)cc2c1OC(c1ccsc1)OC2.
What is the InChIKey of 2-ethyl-1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidine?
The InChIKey is MARXIEPXUFOSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO2S/c1-2-18-5-3-4-7-22(18)11-15-9-17(21)10-16-12-23-20(24-19(15)16)14-6-8-25-13-14/h6,8-10,13,18,20H,2-5,7,11-12H2,1H3.
What are the key properties of 2-ethyl-1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidine?
2-ethyl-1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidine has a molecular weight of 361.48 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(6-fluoro-2-thiophen-3-yl-4H-1,3-benzodioxin-8-yl)methyl]piperidine is sourced from PubChem (CID 47010370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).