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

C26H31N3O2S — CID 11385380

IUPAC3-[6-(4-phenylpiperazin-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(c2ccccc2)CC1
InChIInChI=1S/C26H31N3O2S/c30-32(31)25-15-9-11-22-10-8-14-24(26(22)25)29(32)17-7-2-1-6-16-27-18-20-28(21-19-27)23-12-4-3-5-13-23/h3-5,8-15H,1-2,6-7,16-21H2
InChIKeyJEPPJTWOSHWDBB-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.73
Rot. Bonds8

About 3-[6-(4-phenylpiperazin-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-phenylpiperazin-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 11385380) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 3-[6-(4-phenylpiperazin-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-phenylpiperazin-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 CID11385380
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name3-[6-(4-phenylpiperazin-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(c2ccccc2)CC1
InChIInChI=1S/C26H31N3O2S/c30-32(31)25-15-9-11-22-10-8-14-24(26(22)25)29(32)17-7-2-1-6-16-27-18-20-28(21-19-27)23-12-4-3-5-13-23/h3-5,8-15H,1-2,6-7,16-21H2
InChIKeyJEPPJTWOSHWDBB-UHFFFAOYSA-N
XLogP4.73
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.73
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 3-[6-(4-phenylpiperazin-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-phenylpiperazin-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 11385380) is 3-[6-(4-phenylpiperazin-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-phenylpiperazin-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-phenylpiperazin-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(c2ccccc2)CC1.
What is the InChIKey of 3-[6-(4-phenylpiperazin-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 JEPPJTWOSHWDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c30-32(31)25-15-9-11-22-10-8-14-24(26(22)25)29(32)17-7-2-1-6-16-27-18-20-28(21-19-27)23-12-4-3-5-13-23/h3-5,8-15H,1-2,6-7,16-21H2.
What are the key properties of 3-[6-(4-phenylpiperazin-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-phenylpiperazin-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 449.62 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-phenylpiperazin-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 11385380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).