4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butanenitrile

C16H18FN3S — CID 18980212

IUPAC4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butanenitrile
SMILESN#CCCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C16H18FN3S/c17-13-3-4-14-15(12-21-16(14)11-13)20-9-7-19(8-10-20)6-2-1-5-18/h3-4,11-12H,1-2,6-10H2
InChIKeyDCGMZYMQLBIQKG-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.47
Rot. Bonds4

About 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butanenitrile

4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butanenitrile (PubChem CID 18980212) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butanenitrile
PubChem CID18980212
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Name4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butanenitrile
SMILESN#CCCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIInChI=1S/C16H18FN3S/c17-13-3-4-14-15(12-21-16(14)11-13)20-9-7-19(8-10-20)6-2-1-5-18/h3-4,11-12H,1-2,6-10H2
InChIKeyDCGMZYMQLBIQKG-UHFFFAOYSA-N
XLogP3.47
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butanenitrile?
The IUPAC name of 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butanenitrile (CID 18980212) is 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butanenitrile is N#CCCCN1CCN(c2csc3cc(F)ccc23)CC1.
What is the InChIKey of 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butanenitrile?
The InChIKey is DCGMZYMQLBIQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3S/c17-13-3-4-14-15(12-21-16(14)11-13)20-9-7-19(8-10-20)6-2-1-5-18/h3-4,11-12H,1-2,6-10H2.
What are the key properties of 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butanenitrile?
4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butanenitrile has a molecular weight of 303.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-fluoro-1-benzothiophen-3-yl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 18980212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).