2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide

C25H28FN3O3S — CID 55504288

IUPAC2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)c2sc3cccc(F)c3c2COc2ccccc2)CC1
InChIInChI=1S/C25H28FN3O3S/c1-2-11-27-22(30)16-28-12-14-29(15-13-28)25(31)24-19(17-32-18-7-4-3-5-8-18)23-20(26)9-6-10-21(23)33-24/h3-10H,2,11-17H2,1H3,(H,27,30)
InChIKeyPDCVAGYECAGWIR-UHFFFAOYSA-N
MW469.58 g/mol
LogP3.90
Rot. Bonds8

About 2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide

2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide (PubChem CID 55504288) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide
PubChem CID55504288
Molecular FormulaC25H28FN3O3S
Molecular Weight469.58 g/mol
Exact Mass469.18
IUPAC Name2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCN(C(=O)c2sc3cccc(F)c3c2COc2ccccc2)CC1
InChIInChI=1S/C25H28FN3O3S/c1-2-11-27-22(30)16-28-12-14-29(15-13-28)25(31)24-19(17-32-18-7-4-3-5-8-18)23-20(26)9-6-10-21(23)33-24/h3-10H,2,11-17H2,1H3,(H,27,30)
InChIKeyPDCVAGYECAGWIR-UHFFFAOYSA-N
XLogP3.90
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 30700297
[4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78834023
N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide
CID 55564650
4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-2-one
CID 25482936
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-3-(phenoxymethyl)-1-benzothiophen-2-yl]methanone
CID 120660147
N'-benzoyl-4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 46510072
4-fluoro-N-(3-hydroxypropyl)-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 78854502
4-fluoro-N-[2-[(2-fluorobenzoyl)amino]ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 55974311
N-(cyclopropylmethyl)-4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 55545447
4-fluoro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 42118869
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide (CID 55504288) is 2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide is CCCNC(=O)CN1CCN(C(=O)c2sc3cccc(F)c3c2COc2ccccc2)CC1.
What is the InChIKey of 2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide?
The InChIKey is PDCVAGYECAGWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c1-2-11-27-22(30)16-28-12-14-29(15-13-28)25(31)24-19(17-32-18-7-4-3-5-8-18)23-20(26)9-6-10-21(23)33-24/h3-10H,2,11-17H2,1H3,(H,27,30).
What are the key properties of 2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide?
2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide has a molecular weight of 469.58 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-propylacetamide is sourced from PubChem (CID 55504288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).