5-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide

C24H28FN3O2S — CID 127048539

IUPAC5-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(OCCCCN2CCN(c3cccc4sccc34)CC2)ccc1F
InChIInChI=1S/C24H28FN3O2S/c1-26-24(29)20-17-18(7-8-21(20)25)30-15-3-2-10-27-11-13-28(14-12-27)22-5-4-6-23-19(22)9-16-31-23/h4-9,16-17H,2-3,10-15H2,1H3,(H,26,29)
InChIKeyYAQQLLHWVKVXCR-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.38
Rot. Bonds8

About 5-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide

5-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide (PubChem CID 127048539) has the molecular formula C24H28FN3O2S and a molecular weight of 441.57 g/mol. Its IUPAC name is 5-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name5-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide
PubChem CID127048539
Molecular FormulaC24H28FN3O2S
Molecular Weight441.57 g/mol
Exact Mass441.19
IUPAC Name5-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(OCCCCN2CCN(c3cccc4sccc34)CC2)ccc1F
InChIInChI=1S/C24H28FN3O2S/c1-26-24(29)20-17-18(7-8-21(20)25)30-15-3-2-10-27-11-13-28(14-12-27)22-5-4-6-23-19(22)9-16-31-23/h4-9,16-17H,2-3,10-15H2,1H3,(H,26,29)
InChIKeyYAQQLLHWVKVXCR-UHFFFAOYSA-N
XLogP4.38
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.38
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

N-(2-(4-(7-Methoxy-1-naphthalenyl)-1-piperazinyl)ethyl)-2-thiophenecarboxamide
CID 131907
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzo[b]thiophene-2-carboxamide
CID 9888555
7-[3-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)propoxy]-2-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 11978936
5-iodo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 44393372
7-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)butoxy]-2-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 11978937
7-[3-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)propoxy]-2-methyl-2H-isoquinolin-1-one
CID 11978940
3-Methoxy-N-{4-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-phenyl}-benzamide
CID 1088841
N-{3-[4-(2-fluorophenyl)piperazin-1-yl]propyl}-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 16010422
N-(2-(indolin-1-yl)-2-(thiophen-2-yl)ethyl)-3-methoxybenzamide
CID 18577703
N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]-1-benzothiophene-2-carboxamide
CID 42625207
N-(3-Fluoro-4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-benzo[b]thiophene-2-carboxamide
CID 53248258
3-[4-(4-Benzo[b]thien-4-yl-1-piperazinyl)butoxy]-N-methylbenzamide
CID 127049866

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide?
The IUPAC name of 5-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide (CID 127048539) is 5-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 5-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 5-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(OCCCCN2CCN(c3cccc4sccc34)CC2)ccc1F.
What is the InChIKey of 5-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide?
The InChIKey is YAQQLLHWVKVXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2S/c1-26-24(29)20-17-18(7-8-21(20)25)30-15-3-2-10-27-11-13-28(14-12-27)22-5-4-6-23-19(22)9-16-31-23/h4-9,16-17H,2-3,10-15H2,1H3,(H,26,29).
What are the key properties of 5-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide?
5-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide has a molecular weight of 441.57 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 127048539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).