[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl 4-fluorobenzoate

C23H25F2NO2S — CID 19982155

IUPAC[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl 4-fluorobenzoate
SMILESO=C(OCC1CCN(CC2CSc3ccc(F)cc3C2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H25F2NO2S/c24-20-3-1-18(2-4-20)23(27)28-14-16-7-9-26(10-8-16)13-17-11-19-12-21(25)5-6-22(19)29-15-17/h1-6,12,16-17H,7-11,13-15H2
InChIKeyUQOKRMXMNMGFBS-UHFFFAOYSA-N
MW417.52 g/mol
LogP4.80
Rot. Bonds5

About [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl 4-fluorobenzoate

[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl 4-fluorobenzoate (PubChem CID 19982155) has the molecular formula C23H25F2NO2S and a molecular weight of 417.52 g/mol. Its IUPAC name is [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl 4-fluorobenzoate.

Molecular Properties

Compound Name[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl 4-fluorobenzoate
PubChem CID19982155
Molecular FormulaC23H25F2NO2S
Molecular Weight417.52 g/mol
Exact Mass417.16
IUPAC Name[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl 4-fluorobenzoate
SMILESO=C(OCC1CCN(CC2CSc3ccc(F)cc3C2)CC1)c1ccc(F)cc1
InChIInChI=1S/C23H25F2NO2S/c24-20-3-1-18(2-4-20)23(27)28-14-16-7-9-26(10-8-16)13-17-11-19-12-21(25)5-6-22(19)29-15-17/h1-6,12,16-17H,7-11,13-15H2
InChIKeyUQOKRMXMNMGFBS-UHFFFAOYSA-N
XLogP4.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl 4-fluorobenzoate?
The IUPAC name of [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl 4-fluorobenzoate (CID 19982155) is [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl 4-fluorobenzoate.
What is the SMILES notation for [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl 4-fluorobenzoate?
The canonical SMILES for [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl 4-fluorobenzoate is O=C(OCC1CCN(CC2CSc3ccc(F)cc3C2)CC1)c1ccc(F)cc1.
What is the InChIKey of [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl 4-fluorobenzoate?
The InChIKey is UQOKRMXMNMGFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO2S/c24-20-3-1-18(2-4-20)23(27)28-14-16-7-9-26(10-8-16)13-17-11-19-12-21(25)5-6-22(19)29-15-17/h1-6,12,16-17H,7-11,13-15H2.
What are the key properties of [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl 4-fluorobenzoate?
[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl 4-fluorobenzoate has a molecular weight of 417.52 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]methyl 4-fluorobenzoate is sourced from PubChem (CID 19982155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).