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

C22H23F2NOS — CID 19982153

IUPAC[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(CC2CSc3ccc(F)cc3C2)CC1
InChIInChI=1S/C22H23F2NOS/c23-19-3-1-16(2-4-19)22(26)17-7-9-25(10-8-17)13-15-11-18-12-20(24)5-6-21(18)27-14-15/h1-6,12,15,17H,7-11,13-14H2
InChIKeyVXYROIJBGTZWPN-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.82
Rot. Bonds4

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

[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-(4-fluorophenyl)methanone (PubChem CID 19982153) has the molecular formula C22H23F2NOS and a molecular weight of 387.50 g/mol. Its IUPAC name is [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-(4-fluorophenyl)methanone
PubChem CID19982153
Molecular FormulaC22H23F2NOS
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(CC2CSc3ccc(F)cc3C2)CC1
InChIInChI=1S/C22H23F2NOS/c23-19-3-1-16(2-4-19)22(26)17-7-9-25(10-8-17)13-15-11-18-12-20(24)5-6-21(18)27-14-15/h1-6,12,15,17H,7-11,13-14H2
InChIKeyVXYROIJBGTZWPN-UHFFFAOYSA-N
XLogP4.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-fluorophenyl)methanone?
The IUPAC name of [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-(4-fluorophenyl)methanone (CID 19982153) is [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)C1CCN(CC2CSc3ccc(F)cc3C2)CC1.
What is the InChIKey of [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is VXYROIJBGTZWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NOS/c23-19-3-1-16(2-4-19)22(26)17-7-9-25(10-8-17)13-15-11-18-12-20(24)5-6-21(18)27-14-15/h1-6,12,15,17H,7-11,13-14H2.
What are the key properties of [1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
[1-[(6-fluoro-3,4-dihydro-2H-thiochromen-3-yl)methyl]piperidin-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 387.50 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-fluorophenyl)methanone is sourced from PubChem (CID 19982153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).