4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C24H27FN2O3S — CID 56552267

IUPAC4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCc2ccc(CN3CCC(O)CC3)cc2)sc2cccc(F)c12
InChIInChI=1S/C24H27FN2O3S/c1-30-15-19-22-20(25)3-2-4-21(22)31-23(19)24(29)26-13-16-5-7-17(8-6-16)14-27-11-9-18(28)10-12-27/h2-8,18,28H,9-15H2,1H3,(H,26,29)
InChIKeyRWRPECCPLKGVHZ-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.07
Rot. Bonds7

About 4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 56552267) has the molecular formula C24H27FN2O3S and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID56552267
Molecular FormulaC24H27FN2O3S
Molecular Weight442.56 g/mol
Exact Mass442.17
IUPAC Name4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCc2ccc(CN3CCC(O)CC3)cc2)sc2cccc(F)c12
InChIInChI=1S/C24H27FN2O3S/c1-30-15-19-22-20(25)3-2-4-21(22)31-23(19)24(29)26-13-16-5-7-17(8-6-16)14-27-11-9-18(28)10-12-27/h2-8,18,28H,9-15H2,1H3,(H,26,29)
InChIKeyRWRPECCPLKGVHZ-UHFFFAOYSA-N
XLogP4.07
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55933270
4-fluoro-3-(methoxymethyl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 55749597
4-fluoro-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55958767
4-fluoro-3-(methoxymethyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide
CID 55745574
4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 24549138
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 55474342
1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 55724738
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86944805
N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55801197
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 56552267) is 4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NCc2ccc(CN3CCC(O)CC3)cc2)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is RWRPECCPLKGVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3S/c1-30-15-19-22-20(25)3-2-4-21(22)31-23(19)24(29)26-13-16-5-7-17(8-6-16)14-27-11-9-18(28)10-12-27/h2-8,18,28H,9-15H2,1H3,(H,26,29).
What are the key properties of 4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 56552267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).