3-[[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide

C24H27FN2O2S — CID 95830643

IUPAC3-[[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCO)c1sc2ccccc2c1C[C@H]1CCCCN1Cc1ccc(F)cc1
InChIInChI=1S/C24H27FN2O2S/c25-18-10-8-17(9-11-18)16-27-13-4-3-5-19(27)15-21-20-6-1-2-7-22(20)30-23(21)24(29)26-12-14-28/h1-2,6-11,19,28H,3-5,12-16H2,(H,26,29)/t19-/m1/s1
InChIKeyWKOHPQSMEOTQMU-LJQANCHMSA-N
MW426.56 g/mol
LogP4.36
Rot. Bonds7

About 3-[[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide

3-[[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide (PubChem CID 95830643) has the molecular formula C24H27FN2O2S and a molecular weight of 426.56 g/mol. Its IUPAC name is 3-[[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
PubChem CID95830643
Molecular FormulaC24H27FN2O2S
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC Name3-[[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCCO)c1sc2ccccc2c1C[C@H]1CCCCN1Cc1ccc(F)cc1
InChIInChI=1S/C24H27FN2O2S/c25-18-10-8-17(9-11-18)16-27-13-4-3-5-19(27)15-21-20-6-1-2-7-22(20)30-23(21)24(29)26-12-14-28/h1-2,6-11,19,28H,3-5,12-16H2,(H,26,29)/t19-/m1/s1
InChIKeyWKOHPQSMEOTQMU-LJQANCHMSA-N
XLogP4.36
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(dimethylsulfamoyl)piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 110259969
N-(2-methoxyethyl)-3-[[1-(2-methylpropyl)piperidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 110259945
3-[[(2R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95830393
3-[[(2S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95830392
morpholin-4-yl-[3-[[(2R)-1-(pyridin-3-ylmethyl)piperidin-2-yl]methyl]-1-benzothiophen-2-yl]methanone
CID 95839959
N-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95839978
3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43266639
3-[(1-acetylazepan-2-yl)methyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 110260131
[3-[[1-(1H-imidazol-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone
CID 110260073
2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899816
3-(azepan-2-ylmethyl)-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 110085503
3-[[1-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid
CID 110162219

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide (CID 95830643) is 3-[[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide is O=C(NCCO)c1sc2ccccc2c1C[C@H]1CCCCN1Cc1ccc(F)cc1.
What is the InChIKey of 3-[[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is WKOHPQSMEOTQMU-LJQANCHMSA-N. The full InChI is InChI=1S/C24H27FN2O2S/c25-18-10-8-17(9-11-18)16-27-13-4-3-5-19(27)15-21-20-6-1-2-7-22(20)30-23(21)24(29)26-12-14-28/h1-2,6-11,19,28H,3-5,12-16H2,(H,26,29)/t19-/m1/s1.
What are the key properties of 3-[[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide?
3-[[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 426.56 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95830643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).