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

C23H25F2NO2S — CID 70364614

IUPAC[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl] 4-fluoro-2-methylbenzoate
SMILESCc1cc(F)ccc1C(=O)OC1CCN(CC2CSc3ccc(F)cc3C2)CC1
InChIInChI=1S/C23H25F2NO2S/c1-15-10-18(24)2-4-21(15)23(27)28-20-6-8-26(9-7-20)13-16-11-17-12-19(25)3-5-22(17)29-14-16/h2-5,10,12,16,20H,6-9,11,13-14H2,1H3
InChIKeyOJJQYTBIPIPUGL-UHFFFAOYSA-N
MW417.52 g/mol
LogP4.86
Rot. Bonds4

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

[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl] 4-fluoro-2-methylbenzoate (PubChem CID 70364614) 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] 4-fluoro-2-methylbenzoate.

Molecular Properties

Compound Name[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl] 4-fluoro-2-methylbenzoate
PubChem CID70364614
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] 4-fluoro-2-methylbenzoate
SMILESCc1cc(F)ccc1C(=O)OC1CCN(CC2CSc3ccc(F)cc3C2)CC1
InChIInChI=1S/C23H25F2NO2S/c1-15-10-18(24)2-4-21(15)23(27)28-20-6-8-26(9-7-20)13-16-11-17-12-19(25)3-5-22(17)29-14-16/h2-5,10,12,16,20H,6-9,11,13-14H2,1H3
InChIKeyOJJQYTBIPIPUGL-UHFFFAOYSA-N
XLogP4.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.86
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] 4-fluoro-2-methylbenzoate?
The IUPAC name of [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl] 4-fluoro-2-methylbenzoate (CID 70364614) is [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl] 4-fluoro-2-methylbenzoate.
What is the SMILES notation for [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl] 4-fluoro-2-methylbenzoate?
The canonical SMILES for [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl] 4-fluoro-2-methylbenzoate is Cc1cc(F)ccc1C(=O)OC1CCN(CC2CSc3ccc(F)cc3C2)CC1.
What is the InChIKey of [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl] 4-fluoro-2-methylbenzoate?
The InChIKey is OJJQYTBIPIPUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO2S/c1-15-10-18(24)2-4-21(15)23(27)28-20-6-8-26(9-7-20)13-16-11-17-12-19(25)3-5-22(17)29-14-16/h2-5,10,12,16,20H,6-9,11,13-14H2,1H3.
What are the key properties of [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl] 4-fluoro-2-methylbenzoate?
[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl] 4-fluoro-2-methylbenzoate has a molecular weight of 417.52 g/mol, XLogP of 4.86, 4 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] 4-fluoro-2-methylbenzoate is sourced from PubChem (CID 70364614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).