1,1-dioxo-2-[6-(4-quinolin-8-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one

C26H30N4O3S — CID 155510674

IUPAC1,1-dioxo-2-[6-(4-quinolin-8-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc3cccnc23)CC1
InChIInChI=1S/C26H30N4O3S/c31-26-22-11-3-4-13-24(22)34(32,33)30(26)16-6-2-1-5-15-28-17-19-29(20-18-28)23-12-7-9-21-10-8-14-27-25(21)23/h3-4,7-14H,1-2,5-6,15-20H2
InChIKeyDCLSCGPJFHMCEP-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.76
Rot. Bonds8

About 1,1-dioxo-2-[6-(4-quinolin-8-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[6-(4-quinolin-8-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one (PubChem CID 155510674) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 1,1-dioxo-2-[6-(4-quinolin-8-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[6-(4-quinolin-8-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one
PubChem CID155510674
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name1,1-dioxo-2-[6-(4-quinolin-8-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc3cccnc23)CC1
InChIInChI=1S/C26H30N4O3S/c31-26-22-11-3-4-13-24(22)34(32,33)30(26)16-6-2-1-5-15-28-17-19-29(20-18-28)23-12-7-9-21-10-8-14-27-25(21)23/h3-4,7-14H,1-2,5-6,15-20H2
InChIKeyDCLSCGPJFHMCEP-UHFFFAOYSA-N
XLogP3.76
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1-dioxo-2-[6-(4-quinolin-8-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-[6-(4-quinolin-8-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[6-(4-quinolin-8-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one (CID 155510674) is 1,1-dioxo-2-[6-(4-quinolin-8-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[6-(4-quinolin-8-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[6-(4-quinolin-8-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2cccc3cccnc23)CC1.
What is the InChIKey of 1,1-dioxo-2-[6-(4-quinolin-8-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one?
The InChIKey is DCLSCGPJFHMCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c31-26-22-11-3-4-13-24(22)34(32,33)30(26)16-6-2-1-5-15-28-17-19-29(20-18-28)23-12-7-9-21-10-8-14-27-25(21)23/h3-4,7-14H,1-2,5-6,15-20H2.
What are the key properties of 1,1-dioxo-2-[6-(4-quinolin-8-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[6-(4-quinolin-8-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one has a molecular weight of 478.62 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[6-(4-quinolin-8-ylpiperazin-1-yl)hexyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 155510674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).