3-[5-(4-phenylpiperazin-1-yl)pentyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C25H29N3O2S — CID 11259115

IUPAC3-[5-(4-phenylpiperazin-1-yl)pentyl]-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)N1CCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H29N3O2S/c29-31(30)24-14-8-10-21-9-7-13-23(25(21)24)28(31)16-6-2-5-15-26-17-19-27(20-18-26)22-11-3-1-4-12-22/h1,3-4,7-14H,2,5-6,15-20H2
InChIKeyABULGJVJGNYVCV-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.34
Rot. Bonds7

About 3-[5-(4-phenylpiperazin-1-yl)pentyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[5-(4-phenylpiperazin-1-yl)pentyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 11259115) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 3-[5-(4-phenylpiperazin-1-yl)pentyl]-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-[5-(4-phenylpiperazin-1-yl)pentyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID11259115
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name3-[5-(4-phenylpiperazin-1-yl)pentyl]-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)N1CCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H29N3O2S/c29-31(30)24-14-8-10-21-9-7-13-23(25(21)24)28(31)16-6-2-5-15-26-17-19-27(20-18-26)22-11-3-1-4-12-22/h1,3-4,7-14H,2,5-6,15-20H2
InChIKeyABULGJVJGNYVCV-UHFFFAOYSA-N
XLogP4.34
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-(4-phenylpiperazin-1-yl)pentyl]-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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Related Compounds

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CID 15710740
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CID 46232622
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CID 2099879
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CID 2347280
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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-phenylpiperazin-1-yl)pentyl]-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-[5-(4-phenylpiperazin-1-yl)pentyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 11259115) is 3-[5-(4-phenylpiperazin-1-yl)pentyl]-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-[5-(4-phenylpiperazin-1-yl)pentyl]-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-[5-(4-phenylpiperazin-1-yl)pentyl]-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)N1CCCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[5-(4-phenylpiperazin-1-yl)pentyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is ABULGJVJGNYVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c29-31(30)24-14-8-10-21-9-7-13-23(25(21)24)28(31)16-6-2-5-15-26-17-19-27(20-18-26)22-11-3-1-4-12-22/h1,3-4,7-14H,2,5-6,15-20H2.
What are the key properties of 3-[5-(4-phenylpiperazin-1-yl)pentyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[5-(4-phenylpiperazin-1-yl)pentyl]-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 435.59 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-phenylpiperazin-1-yl)pentyl]-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 11259115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).