N-butyl-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-methylpiperidine-4-carboxamide

C22H29FN2O3S — CID 55949894

IUPACN-butyl-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-methylpiperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(C(=O)c2sc3cccc(F)c3c2COC)CC1
InChIInChI=1S/C22H29FN2O3S/c1-4-5-11-24(2)21(26)15-9-12-25(13-10-15)22(27)20-16(14-28-3)19-17(23)7-6-8-18(19)29-20/h6-8,15H,4-5,9-14H2,1-3H3
InChIKeyMBAUZDVBKDMTRT-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.30
Rot. Bonds7

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

N-butyl-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-methylpiperidine-4-carboxamide (PubChem CID 55949894) has the molecular formula C22H29FN2O3S and a molecular weight of 420.55 g/mol. Its IUPAC name is N-butyl-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-methylpiperidine-4-carboxamide
PubChem CID55949894
Molecular FormulaC22H29FN2O3S
Molecular Weight420.55 g/mol
Exact Mass420.19
IUPAC NameN-butyl-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-methylpiperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(C(=O)c2sc3cccc(F)c3c2COC)CC1
InChIInChI=1S/C22H29FN2O3S/c1-4-5-11-24(2)21(26)15-9-12-25(13-10-15)22(27)20-16(14-28-3)19-17(23)7-6-8-18(19)29-20/h6-8,15H,4-5,9-14H2,1-3H3
InChIKeyMBAUZDVBKDMTRT-UHFFFAOYSA-N
XLogP4.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[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
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-thiomorpholin-4-ylmethanone
CID 56813503
N-(3-ethoxypropyl)-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperidine-4-carboxamide
CID 78867841
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 55724738
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78811502
[4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 17482771
[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
[(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
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576963

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-butyl-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-methylpiperidine-4-carboxamide (CID 55949894) is N-butyl-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-methylpiperidine-4-carboxamide is CCCCN(C)C(=O)C1CCN(C(=O)c2sc3cccc(F)c3c2COC)CC1.
What is the InChIKey of N-butyl-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is MBAUZDVBKDMTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O3S/c1-4-5-11-24(2)21(26)15-9-12-25(13-10-15)22(27)20-16(14-28-3)19-17(23)7-6-8-18(19)29-20/h6-8,15H,4-5,9-14H2,1-3H3.
What are the key properties of N-butyl-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-methylpiperidine-4-carboxamide?
N-butyl-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 420.55 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 55949894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).