N-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C26H32FN3O2S — CID 55933270

IUPACN-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCCCCN2CCN(Cc3ccccc3)CC2)sc2cccc(F)c12
InChIInChI=1S/C26H32FN3O2S/c1-32-19-21-24-22(27)10-7-11-23(24)33-25(21)26(31)28-12-5-6-13-29-14-16-30(17-15-29)18-20-8-3-2-4-9-20/h2-4,7-11H,5-6,12-19H2,1H3,(H,28,31)
InChIKeyWDLWXDAYRNMNJZ-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.51
Rot. Bonds10

About N-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 55933270) has the molecular formula C26H32FN3O2S and a molecular weight of 469.63 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID55933270
Molecular FormulaC26H32FN3O2S
Molecular Weight469.63 g/mol
Exact Mass469.22
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCCCCN2CCN(Cc3ccccc3)CC2)sc2cccc(F)c12
InChIInChI=1S/C26H32FN3O2S/c1-32-19-21-24-22(27)10-7-11-23(24)33-25(21)26(31)28-12-5-6-13-29-14-16-30(17-15-29)18-20-8-3-2-4-9-20/h2-4,7-11H,5-6,12-19H2,1H3,(H,28,31)
InChIKeyWDLWXDAYRNMNJZ-UHFFFAOYSA-N
XLogP4.51
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 56552267
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86944805
4-fluoro-3-(methoxymethyl)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-1-benzothiophene-2-carboxamide
CID 55745574
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 55474342
4-fluoro-3-(methoxymethyl)-N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603940
4-fluoro-N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55958767
N-(1,3-dihydroisoindol-2-yl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 71907653
N-[2-(4-chlorophenyl)sulfanylethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27883981
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 31280944
N-[2-(2,6-dimethylphenoxy)ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55716873

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 55933270) is N-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NCCCCN2CCN(Cc3ccccc3)CC2)sc2cccc(F)c12.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is WDLWXDAYRNMNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O2S/c1-32-19-21-24-22(27)10-7-11-23(24)33-25(21)26(31)28-12-5-6-13-29-14-16-30(17-15-29)18-20-8-3-2-4-9-20/h2-4,7-11H,5-6,12-19H2,1H3,(H,28,31).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 469.63 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55933270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).