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

C24H27FN2O2S — CID 55745574

IUPAC4-fluoro-3-(methoxymethyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NC2CCN(Cc3cccc(C)c3)CC2)sc2cccc(F)c12
InChIInChI=1S/C24H27FN2O2S/c1-16-5-3-6-17(13-16)14-27-11-9-18(10-12-27)26-24(28)23-19(15-29-2)22-20(25)7-4-8-21(22)30-23/h3-8,13,18H,9-12,14-15H2,1-2H3,(H,26,28)
InChIKeySQMIFOIDTUKBFQ-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.89
Rot. Bonds6

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

4-fluoro-3-(methoxymethyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide (PubChem CID 55745574) has the molecular formula C24H27FN2O2S and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-fluoro-3-(methoxymethyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-(methoxymethyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide
PubChem CID55745574
Molecular FormulaC24H27FN2O2S
Molecular Weight426.56 g/mol
Exact Mass426.18
IUPAC Name4-fluoro-3-(methoxymethyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NC2CCN(Cc3cccc(C)c3)CC2)sc2cccc(F)c12
InChIInChI=1S/C24H27FN2O2S/c1-16-5-3-6-17(13-16)14-27-11-9-18(10-12-27)26-24(28)23-19(15-29-2)22-20(25)7-4-8-21(22)30-23/h3-8,13,18H,9-12,14-15H2,1-2H3,(H,26,28)
InChIKeySQMIFOIDTUKBFQ-UHFFFAOYSA-N
XLogP4.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55958767
methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate
CID 86841474
4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 56552267
N-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55933270
4-methoxy-2-(methoxymethyl)-5-methyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 55844007
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
4-fluoro-3-(methoxymethyl)-N-[1-(4-methylphenyl)-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 102558139
N-[2-(cyclohexylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 71882239
N-(3,5-dimethylphenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 7668737
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 55474342
2-fluoro-N-[1-[[3-(3-methylphenyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 134800198
N-[2-(aminomethyl)cyclopentyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119601294

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-(methoxymethyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide (CID 55745574) is 4-fluoro-3-(methoxymethyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-(methoxymethyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-(methoxymethyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NC2CCN(Cc3cccc(C)c3)CC2)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(methoxymethyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is SQMIFOIDTUKBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2S/c1-16-5-3-6-17(13-16)14-27-11-9-18(10-12-27)26-24(28)23-19(15-29-2)22-20(25)7-4-8-21(22)30-23/h3-8,13,18H,9-12,14-15H2,1-2H3,(H,26,28).
What are the key properties of 4-fluoro-3-(methoxymethyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide?
4-fluoro-3-(methoxymethyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 426.56 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(methoxymethyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55745574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).