1-[4-fluoro-4-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-1-yl]ethanone

C25H31FN2O3S — CID 123429785

IUPAC1-[4-fluoro-4-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(F)(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)cc2)CC1
InChIInChI=1S/C25H31FN2O3S/c1-19-8-13-24(22-6-4-3-5-7-22)32(30,31)28(19)18-21-9-11-23(12-10-21)25(26)14-16-27(17-15-25)20(2)29/h3-7,9-12,19,24H,8,13-18H2,1-2H3
InChIKeyYKAFUKNYZKPYBN-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.55
Rot. Bonds4

About 1-[4-fluoro-4-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-1-yl]ethanone

1-[4-fluoro-4-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-1-yl]ethanone (PubChem CID 123429785) has the molecular formula C25H31FN2O3S and a molecular weight of 458.60 g/mol. Its IUPAC name is 1-[4-fluoro-4-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-fluoro-4-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-1-yl]ethanone
PubChem CID123429785
Molecular FormulaC25H31FN2O3S
Molecular Weight458.60 g/mol
Exact Mass458.20
IUPAC Name1-[4-fluoro-4-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(F)(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)cc2)CC1
InChIInChI=1S/C25H31FN2O3S/c1-19-8-13-24(22-6-4-3-5-7-22)32(30,31)28(19)18-21-9-11-23(12-10-21)25(26)14-16-27(17-15-25)20(2)29/h3-7,9-12,19,24H,8,13-18H2,1-2H3
InChIKeyYKAFUKNYZKPYBN-UHFFFAOYSA-N
XLogP4.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-fluoro-4-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

(4-Benzhydrylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 1005542
N-[4-(1-Acetyl-piperidin-4-yl)-2-fluoro-benzyl]-C-phenyl-N-(2,2,2-trifluoro-ethyl)-methanesulfonamide
CID 86690649
US9751873, Example 115
CID 118223101
US9751873, Example 101
CID 118223159
N-cyclohexyl-N-{2-[4-(diphenylmethyl)-1-piperazinyl]-2-oxoethyl}methanesulfonamide (non-preferred name)
CID 2952237
1-(4-Benzylpiperazin-1-yl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4840166
N-benzyl-1-(benzylsulfonyl)-N-methylpiperidine-4-carboxamide
CID 16016440
1-[(4-Methylphenyl)methyl]-4-(1-propylsulfonylpiperidin-4-yl)piperazine-2,3-dione
CID 16024779
1-[(4-Fluorophenyl)methyl]-4-(1-propylsulfonylpiperidin-4-yl)piperazine-2,3-dione
CID 16028008
N-methyl-2-[(4-methylphenyl)methylsulfonyl]-N-(1-phenylethyl)acetamide
CID 45892043
3-[(4-Fluorophenyl)methyl]-2,2-dioxo-1,6,7,11b-tetrahydro-[1,2,4]thiadiazino[5,4-a]isoquinolin-4-one
CID 60158381
1-[4-(4-Fluorophenyl)sulfonyl-3-phenylpiperazin-1-yl]ethanone
CID 118727890

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-4-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-fluoro-4-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-1-yl]ethanone (CID 123429785) is 1-[4-fluoro-4-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-fluoro-4-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-fluoro-4-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(F)(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)cc2)CC1.
What is the InChIKey of 1-[4-fluoro-4-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-1-yl]ethanone?
The InChIKey is YKAFUKNYZKPYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O3S/c1-19-8-13-24(22-6-4-3-5-7-22)32(30,31)28(19)18-21-9-11-23(12-10-21)25(26)14-16-27(17-15-25)20(2)29/h3-7,9-12,19,24H,8,13-18H2,1-2H3.
What are the key properties of 1-[4-fluoro-4-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-1-yl]ethanone?
1-[4-fluoro-4-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-1-yl]ethanone has a molecular weight of 458.60 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-4-[4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 123429785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).