3-[3-(4-phenylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C23H25N3O2S — CID 14580032

IUPAC3-[3-(4-phenylpiperazin-1-yl)propyl]-2lambda6-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)N1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25N3O2S/c27-29(28)22-12-5-8-19-7-4-11-21(23(19)22)26(29)14-6-13-24-15-17-25(18-16-24)20-9-2-1-3-10-20/h1-5,7-12H,6,13-18H2
InChIKeyAWSBXOYZYNLCBZ-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.56
Rot. Bonds5

About 3-[3-(4-phenylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[3-(4-phenylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 14580032) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-[3-(4-phenylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[3-(4-phenylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID14580032
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name3-[3-(4-phenylpiperazin-1-yl)propyl]-2lambda6-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)N1CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H25N3O2S/c27-29(28)22-12-5-8-19-7-4-11-21(23(19)22)26(29)14-6-13-24-15-17-25(18-16-24)20-9-2-1-3-10-20/h1-5,7-12H,6,13-18H2
InChIKeyAWSBXOYZYNLCBZ-UHFFFAOYSA-N
XLogP3.56
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-(4-phenylpiperazin-1-yl)propyl]-2lambda6-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 14580027
2-[3-(4-Phenyl-piperidin-1-yl)-propyl]-2H-naphtho[1,8-cd]isothiazole 1,1-dioxide
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Pyrrolidine, 1-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]-
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CID 11498413
3-[2-[4-(4-Fluorophenyl)piperazin-1-yl]ethyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 15710740
N-(Cyclohexylmethyl)-N-(3-(4-phenylpiperazin-1-yl)propyl)naphthalene-2-sulfonamide
CID 46232622
N-benzyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-propan-2-ylacetamide
CID 2099879
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(4-methylphenyl)acetamide
CID 2347280
N-cyclohexyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 2444564
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-phenylacetamide
CID 2446015
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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-phenylpiperazin-1-yl)propyl]-2lambda6-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-[3-(4-phenylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 14580032) is 3-[3-(4-phenylpiperazin-1-yl)propyl]-2lambda6-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-[3-(4-phenylpiperazin-1-yl)propyl]-2lambda6-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-[3-(4-phenylpiperazin-1-yl)propyl]-2lambda6-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)N1CCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[3-(4-phenylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is AWSBXOYZYNLCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c27-29(28)22-12-5-8-19-7-4-11-21(23(19)22)26(29)14-6-13-24-15-17-25(18-16-24)20-9-2-1-3-10-20/h1-5,7-12H,6,13-18H2.
What are the key properties of 3-[3-(4-phenylpiperazin-1-yl)propyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[3-(4-phenylpiperazin-1-yl)propyl]-2lambda6-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 407.54 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-phenylpiperazin-1-yl)propyl]-2lambda6-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 14580032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).