6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline

C24H25N3OS — CID 155803095

IUPAC6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline
SMILESc1cnc2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc2c1
InChIInChI=1S/C24H25N3OS/c1-5-23(21-9-17-29-24(21)6-1)27-14-12-26(13-15-27)11-3-16-28-20-7-8-22-19(18-20)4-2-10-25-22/h1-2,4-10,17-18H,3,11-16H2
InChIKeyDOLKJSWXNRSFQR-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.04
Rot. Bonds6

About 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline

6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline (PubChem CID 155803095) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline.

Molecular Properties

Compound Name6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline
PubChem CID155803095
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline
SMILESc1cnc2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc2c1
InChIInChI=1S/C24H25N3OS/c1-5-23(21-9-17-29-24(21)6-1)27-14-12-26(13-15-27)11-3-16-28-20-7-8-22-19(18-20)4-2-10-25-22/h1-2,4-10,17-18H,3,11-16H2
InChIKeyDOLKJSWXNRSFQR-UHFFFAOYSA-N
XLogP5.04
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.04
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 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline?
The IUPAC name of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline (CID 155803095) is 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline.
What is the SMILES notation for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline?
The canonical SMILES for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline is c1cnc2ccc(OCCCN3CCN(c4cccc5sccc45)CC3)cc2c1.
What is the InChIKey of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline?
The InChIKey is DOLKJSWXNRSFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-5-23(21-9-17-29-24(21)6-1)27-14-12-26(13-15-27)11-3-16-28-20-7-8-22-19(18-20)4-2-10-25-22/h1-2,4-10,17-18H,3,11-16H2.
What are the key properties of 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline?
6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline has a molecular weight of 403.55 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]quinoline is sourced from PubChem (CID 155803095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).