3-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C25H30N4O2S — CID 155562834

IUPAC3-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H30N4O2S/c30-32(31)23-12-8-10-21-9-7-11-22(25(21)23)29(32)16-6-2-1-5-15-27-17-19-28(20-18-27)24-13-3-4-14-26-24/h3-4,7-14H,1-2,5-6,15-20H2
InChIKeyZZKFQWISNWOXAO-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.13
Rot. Bonds8

About 3-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 155562834) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 3-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID155562834
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name3-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccn2)CC1
InChIInChI=1S/C25H30N4O2S/c30-32(31)23-12-8-10-21-9-7-11-22(25(21)23)29(32)16-6-2-1-5-15-27-17-19-28(20-18-27)24-13-3-4-14-26-24/h3-4,7-14H,1-2,5-6,15-20H2
InChIKeyZZKFQWISNWOXAO-UHFFFAOYSA-N
XLogP4.13
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.13
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 3-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 155562834) is 3-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is O=S1(=O)c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ccccn2)CC1.
What is the InChIKey of 3-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is ZZKFQWISNWOXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c30-32(31)23-12-8-10-21-9-7-11-22(25(21)23)29(32)16-6-2-1-5-15-27-17-19-28(20-18-27)24-13-3-4-14-26-24/h3-4,7-14H,1-2,5-6,15-20H2.
What are the key properties of 3-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 450.61 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-pyridin-2-ylpiperazin-1-yl)hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 155562834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).