[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone

C18H23FN2O2S — CID 119395446

IUPAC[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCCN(C(=O)c2sc3cccc(F)c3c2COC)C1
InChIInChI=1S/C18H23FN2O2S/c1-20-9-12-5-4-8-21(10-12)18(22)17-13(11-23-2)16-14(19)6-3-7-15(16)24-17/h3,6-7,12,20H,4-5,8-11H2,1-2H3
InChIKeyGBWKAWHLPCLAHE-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.26
Rot. Bonds5

About [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone

[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 119395446) has the molecular formula C18H23FN2O2S and a molecular weight of 350.46 g/mol. Its IUPAC name is [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID119395446
Molecular FormulaC18H23FN2O2S
Molecular Weight350.46 g/mol
Exact Mass350.15
IUPAC Name[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCCN(C(=O)c2sc3cccc(F)c3c2COC)C1
InChIInChI=1S/C18H23FN2O2S/c1-20-9-12-5-4-8-21(10-12)18(22)17-13(11-23-2)16-14(19)6-3-7-15(16)24-17/h3,6-7,12,20H,4-5,8-11H2,1-2H3
InChIKeyGBWKAWHLPCLAHE-UHFFFAOYSA-N
XLogP3.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-thiomorpholin-4-ylmethanone
CID 56813503
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 120658024
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736006
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 24539423
[4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 17482771
N-butyl-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-methylpiperidine-4-carboxamide
CID 55949894
methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate
CID 86841474
(2-fluoro-4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 103804906
(3R)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686191
1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256508
N-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide
CID 78867841

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone (CID 119395446) is [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone is CNCC1CCCN(C(=O)c2sc3cccc(F)c3c2COC)C1.
What is the InChIKey of [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is GBWKAWHLPCLAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O2S/c1-20-9-12-5-4-8-21(10-12)18(22)17-13(11-23-2)16-14(19)6-3-7-15(16)24-17/h3,6-7,12,20H,4-5,8-11H2,1-2H3.
What are the key properties of [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone?
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 350.46 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 119395446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).