4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carbonitrile

C21H20FN3S — CID 15289972

IUPAC4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2c(N3CCN(CCc4ccc(F)cc4)CC3)cccc2s1
InChIInChI=1S/C21H20FN3S/c22-17-6-4-16(5-7-17)8-9-24-10-12-25(13-11-24)20-2-1-3-21-19(20)14-18(15-23)26-21/h1-7,14H,8-13H2
InChIKeyDLFAWQUYGSRYKC-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.28
Rot. Bonds4

About 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carbonitrile

4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carbonitrile (PubChem CID 15289972) has the molecular formula C21H20FN3S and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carbonitrile
PubChem CID15289972
Molecular FormulaC21H20FN3S
Molecular Weight365.48 g/mol
Exact Mass365.14
IUPAC Name4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carbonitrile
SMILESN#Cc1cc2c(N3CCN(CCc4ccc(F)cc4)CC3)cccc2s1
InChIInChI=1S/C21H20FN3S/c22-17-6-4-16(5-7-17)8-9-24-10-12-25(13-11-24)20-2-1-3-21-19(20)14-18(15-23)26-21/h1-7,14H,8-13H2
InChIKeyDLFAWQUYGSRYKC-UHFFFAOYSA-N
XLogP4.28
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carbonitrile?
The IUPAC name of 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carbonitrile (CID 15289972) is 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carbonitrile is N#Cc1cc2c(N3CCN(CCc4ccc(F)cc4)CC3)cccc2s1.
What is the InChIKey of 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carbonitrile?
The InChIKey is DLFAWQUYGSRYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3S/c22-17-6-4-16(5-7-17)8-9-24-10-12-25(13-11-24)20-2-1-3-21-19(20)14-18(15-23)26-21/h1-7,14H,8-13H2.
What are the key properties of 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carbonitrile?
4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carbonitrile has a molecular weight of 365.48 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 15289972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).