1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone

C20H29N3OS — CID 118770415

IUPAC1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)N1CCN(C2CN3CCC2CC3)CC1
InChIInChI=1S/C20H29N3OS/c1-16-4-2-3-5-19(16)25-15-20(24)23-12-10-22(11-13-23)18-14-21-8-6-17(18)7-9-21/h2-5,17-18H,6-15H2,1H3
InChIKeyCUUAUJSPVHLGCO-UHFFFAOYSA-N
MW359.54 g/mol
LogP2.33
Rot. Bonds4

About 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone

1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone (PubChem CID 118770415) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
PubChem CID118770415
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Name1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
SMILESCc1ccccc1SCC(=O)N1CCN(C2CN3CCC2CC3)CC1
InChIInChI=1S/C20H29N3OS/c1-16-4-2-3-5-19(16)25-15-20(24)23-12-10-22(11-13-23)18-14-21-8-6-17(18)7-9-21/h2-5,17-18H,6-15H2,1H3
InChIKeyCUUAUJSPVHLGCO-UHFFFAOYSA-N
XLogP2.33
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The IUPAC name of 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone (CID 118770415) is 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone is Cc1ccccc1SCC(=O)N1CCN(C2CN3CCC2CC3)CC1.
What is the InChIKey of 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
The InChIKey is CUUAUJSPVHLGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-16-4-2-3-5-19(16)25-15-20(24)23-12-10-22(11-13-23)18-14-21-8-6-17(18)7-9-21/h2-5,17-18H,6-15H2,1H3.
What are the key properties of 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone?
1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone has a molecular weight of 359.54 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-azabicyclo[2.2.2]octan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone is sourced from PubChem (CID 118770415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).