N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide

C21H28FN3O3S — CID 55564650

IUPACN-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1CCN(C(=O)c2sc3cccc(F)c3c2COC)CC1
InChIInChI=1S/C21H28FN3O3S/c1-4-14(2)23-18(26)12-24-8-10-25(11-9-24)21(27)20-15(13-28-3)19-16(22)6-5-7-17(19)29-20/h5-7,14H,4,8-13H2,1-3H3,(H,23,26)
InChIKeyVXFNWYJLZLUROW-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.86
Rot. Bonds7

About N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide

N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide (PubChem CID 55564650) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide
PubChem CID55564650
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC NameN-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide
SMILESCCC(C)NC(=O)CN1CCN(C(=O)c2sc3cccc(F)c3c2COC)CC1
InChIInChI=1S/C21H28FN3O3S/c1-4-14(2)23-18(26)12-24-8-10-25(11-9-24)21(27)20-15(13-28-3)19-16(22)6-5-7-17(19)29-20/h5-7,14H,4,8-13H2,1-3H3,(H,23,26)
InChIKeyVXFNWYJLZLUROW-UHFFFAOYSA-N
XLogP2.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78811502
2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55504288
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 31280944
1-[2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55950598
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 55474342
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 24539423
[4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 17482771
[(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-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 86944805
[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-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide?
The IUPAC name of N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide (CID 55564650) is N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide is CCC(C)NC(=O)CN1CCN(C(=O)c2sc3cccc(F)c3c2COC)CC1.
What is the InChIKey of N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide?
The InChIKey is VXFNWYJLZLUROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-4-14(2)23-18(26)12-24-8-10-25(11-9-24)21(27)20-15(13-28-3)19-16(22)6-5-7-17(19)29-20/h5-7,14H,4,8-13H2,1-3H3,(H,23,26).
What are the key properties of N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide?
N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide has a molecular weight of 421.54 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 55564650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).