(4-fluorophenyl)-[1-[3-(4-hydroxy-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone

C24H28FNO2S — CID 57093349

IUPAC(4-fluorophenyl)-[1-[3-(4-hydroxy-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCC2CC(O)c3ccccc3S2)CC1
InChIInChI=1S/C24H28FNO2S/c25-19-9-7-17(8-10-19)24(28)18-11-14-26(15-12-18)13-3-4-20-16-22(27)21-5-1-2-6-23(21)29-20/h1-2,5-10,18,20,22,27H,3-4,11-16H2
InChIKeySNBOIAXYOJUGFB-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.10
Rot. Bonds6

About (4-fluorophenyl)-[1-[3-(4-hydroxy-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone

(4-fluorophenyl)-[1-[3-(4-hydroxy-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone (PubChem CID 57093349) has the molecular formula C24H28FNO2S and a molecular weight of 413.56 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-[3-(4-hydroxy-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-[3-(4-hydroxy-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone
PubChem CID57093349
Molecular FormulaC24H28FNO2S
Molecular Weight413.56 g/mol
Exact Mass413.18
IUPAC Name(4-fluorophenyl)-[1-[3-(4-hydroxy-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCC2CC(O)c3ccccc3S2)CC1
InChIInChI=1S/C24H28FNO2S/c25-19-9-7-17(8-10-19)24(28)18-11-14-26(15-12-18)13-3-4-20-16-22(27)21-5-1-2-6-23(21)29-20/h1-2,5-10,18,20,22,27H,3-4,11-16H2
InChIKeySNBOIAXYOJUGFB-UHFFFAOYSA-N
XLogP5.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-fluorophenyl)-[1-[3-(4-hydroxy-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

1-[(6-Fluoro-3,4-dihydro-2H-1-benzothiopyran-3-yl)methyl]-4-piperidinyl p-fluorophenyl ketone
CID 19982153
(1-[(6-Fluoro-3,4-dihydro-2H-1-benzothiopyran-3-yl)methyl]-4-piperidinyl)methyl p-fluorobenzoate
CID 19982155
1-[9-Hydroxy-9-[(1-methylpiperidin-4-yl)methyl]thioxanthen-2-yl]propan-1-one
CID 44373254
1-[2-(Diethylamino)ethylsulfanyl]-4-(hydroxymethyl)thioxanthen-9-one
CID 44378739
(4-Fluorophenyl)-[1-[3-(4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone
CID 12111757
(2-Fluorophenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone
CID 15728740
(2,4-Difluorophenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone
CID 15728742
(2,5-Difluorophenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone
CID 19784414
(2-Fluoro-3-methylphenyl)-[3-[hydroxy-(1-methylpiperidin-4-yl)methyl]thiophen-2-yl]methanone
CID 19784417
(4-fluorophenyl)-[1-[3-(4-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone
CID 21700827
[1-[3-(4,4-Dimethoxy-1,1-dioxo-2,3-dihydrothiochromen-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 21700844
[1-[3-(1,1-dioxo-4-phenylmethoxy-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 21700856

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-[3-(4-hydroxy-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[1-[3-(4-hydroxy-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone (CID 57093349) is (4-fluorophenyl)-[1-[3-(4-hydroxy-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[1-[3-(4-hydroxy-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[1-[3-(4-hydroxy-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone is O=C(c1ccc(F)cc1)C1CCN(CCCC2CC(O)c3ccccc3S2)CC1.
What is the InChIKey of (4-fluorophenyl)-[1-[3-(4-hydroxy-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone?
The InChIKey is SNBOIAXYOJUGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO2S/c25-19-9-7-17(8-10-19)24(28)18-11-14-26(15-12-18)13-3-4-20-16-22(27)21-5-1-2-6-23(21)29-20/h1-2,5-10,18,20,22,27H,3-4,11-16H2.
What are the key properties of (4-fluorophenyl)-[1-[3-(4-hydroxy-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone?
(4-fluorophenyl)-[1-[3-(4-hydroxy-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone has a molecular weight of 413.56 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[1-[3-(4-hydroxy-3,4-dihydro-2H-thiochromen-2-yl)propyl]piperidin-4-yl]methanone is sourced from PubChem (CID 57093349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).