N-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide

C22H29FN2O4S — CID 78867841

IUPACN-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(C(=O)c2sc3cccc(F)c3c2COC)CC1
InChIInChI=1S/C22H29FN2O4S/c1-3-29-13-5-10-24-21(26)15-8-11-25(12-9-15)22(27)20-16(14-28-2)19-17(23)6-4-7-18(19)30-20/h4,6-7,15H,3,5,8-14H2,1-2H3,(H,24,26)
InChIKeyQZJVCKBQENWMOG-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.58
Rot. Bonds9

About N-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide

N-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide (PubChem CID 78867841) has the molecular formula C22H29FN2O4S and a molecular weight of 436.55 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide
PubChem CID78867841
Molecular FormulaC22H29FN2O4S
Molecular Weight436.55 g/mol
Exact Mass436.18
IUPAC NameN-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(C(=O)c2sc3cccc(F)c3c2COC)CC1
InChIInChI=1S/C22H29FN2O4S/c1-3-29-13-5-10-24-21(26)15-8-11-25(12-9-15)22(27)20-16(14-28-2)19-17(23)6-4-7-18(19)30-20/h4,6-7,15H,3,5,8-14H2,1-2H3,(H,24,26)
InChIKeyQZJVCKBQENWMOG-UHFFFAOYSA-N
XLogP3.58
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.58
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

1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 55724738
N-butyl-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-methylpiperidine-4-carboxamide
CID 55949894
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
[1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone
CID 78836684
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate
CID 86841474
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78811502
[(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
N-(3-ethoxypropyl)-1-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidine-4-carboxamide
CID 78871300
N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide
CID 55564650
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395446
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 24539423

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide (CID 78867841) is N-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide is CCOCCCNC(=O)C1CCN(C(=O)c2sc3cccc(F)c3c2COC)CC1.
What is the InChIKey of N-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide?
The InChIKey is QZJVCKBQENWMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O4S/c1-3-29-13-5-10-24-21(26)15-8-11-25(12-9-15)22(27)20-16(14-28-2)19-17(23)6-4-7-18(19)30-20/h4,6-7,15H,3,5,8-14H2,1-2H3,(H,24,26).
What are the key properties of N-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide?
N-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide has a molecular weight of 436.55 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 78867841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).