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

C24H27N3O2S — CID 11327643

IUPAC3-[4-(4-phenylpiperazin-1-yl)butyl]-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)N1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H27N3O2S/c28-30(29)23-13-7-9-20-8-6-12-22(24(20)23)27(30)15-5-4-14-25-16-18-26(19-17-25)21-10-2-1-3-11-21/h1-3,6-13H,4-5,14-19H2
InChIKeyHDWOTMHKEURJPF-UHFFFAOYSA-N
MW421.57 g/mol
LogP3.95
Rot. Bonds6

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

3-[4-(4-phenylpiperazin-1-yl)butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 11327643) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 3-[4-(4-phenylpiperazin-1-yl)butyl]-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-[4-(4-phenylpiperazin-1-yl)butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID11327643
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name3-[4-(4-phenylpiperazin-1-yl)butyl]-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)N1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H27N3O2S/c28-30(29)23-13-7-9-20-8-6-12-22(24(20)23)27(30)15-5-4-14-25-16-18-26(19-17-25)21-10-2-1-3-11-21/h1-3,6-13H,4-5,14-19H2
InChIKeyHDWOTMHKEURJPF-UHFFFAOYSA-N
XLogP3.95
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-phenylpiperazin-1-yl)butyl]-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-[4-(4-phenylpiperazin-1-yl)butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 11327643) is 3-[4-(4-phenylpiperazin-1-yl)butyl]-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-[4-(4-phenylpiperazin-1-yl)butyl]-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-[4-(4-phenylpiperazin-1-yl)butyl]-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)N1CCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[4-(4-phenylpiperazin-1-yl)butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is HDWOTMHKEURJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c28-30(29)23-13-7-9-20-8-6-12-22(24(20)23)27(30)15-5-4-14-25-16-18-26(19-17-25)21-10-2-1-3-11-21/h1-3,6-13H,4-5,14-19H2.
What are the key properties of 3-[4-(4-phenylpiperazin-1-yl)butyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[4-(4-phenylpiperazin-1-yl)butyl]-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 421.57 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-phenylpiperazin-1-yl)butyl]-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 11327643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).