7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline

C25H27N3OS — CID 122172695

IUPAC7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline
SMILESc1cnc2cc(OCCCCN3CCN(c4cccc5sccc45)CC3)ccc2c1
InChIInChI=1S/C25H27N3OS/c1(2-17-29-21-9-8-20-5-4-11-26-23(20)19-21)12-27-13-15-28(16-14-27)24-6-3-7-25-22(24)10-18-30-25/h3-11,18-19H,1-2,12-17H2
InChIKeyBXJAQPIJTACZJF-UHFFFAOYSA-N
MW417.58 g/mol
LogP5.43
Rot. Bonds7

About 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline (PubChem CID 122172695) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline.

Molecular Properties

Compound Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline
PubChem CID122172695
Molecular FormulaC25H27N3OS
Molecular Weight417.58 g/mol
Exact Mass417.19
IUPAC Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline
SMILESc1cnc2cc(OCCCCN3CCN(c4cccc5sccc45)CC3)ccc2c1
InChIInChI=1S/C25H27N3OS/c1(2-17-29-21-9-8-20-5-4-11-26-23(20)19-21)12-27-13-15-28(16-14-27)24-6-3-7-25-22(24)10-18-30-25/h3-11,18-19H,1-2,12-17H2
InChIKeyBXJAQPIJTACZJF-UHFFFAOYSA-N
XLogP5.43
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline?
The IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline (CID 122172695) is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline.
What is the SMILES notation for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline?
The canonical SMILES for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline is c1cnc2cc(OCCCCN3CCN(c4cccc5sccc45)CC3)ccc2c1.
What is the InChIKey of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline?
The InChIKey is BXJAQPIJTACZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS/c1(2-17-29-21-9-8-20-5-4-11-26-23(20)19-21)12-27-13-15-28(16-14-27)24-6-3-7-25-22(24)10-18-30-25/h3-11,18-19H,1-2,12-17H2.
What are the key properties of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline?
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline has a molecular weight of 417.58 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]quinoline is sourced from PubChem (CID 122172695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).