N-[[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

C22H25F3N4O3S — CID 142414076

About N-[[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide

N-[[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (PubChem CID 142414076) has the molecular formula C22H25F3N4O3S and a molecular weight of 482.53 g/mol. Its IUPAC name is N-[[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
• PubChem CID: 142414076
• Molecular Formula: C22H25F3N4O3S
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.16
• IUPAC Name: N-[[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
• SMILES: CC(c1ccc2c(c1)OCC2)N1CCN(c2ccc(S(C)(=O)=NC(=O)C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C22H25F3N4O3S/c1-15(17-4-3-16-7-12-32-19(16)13-17)28-8-10-29(11-9-28)20-6-5-18(14-26-20)33(2,31)27-21(30)22(23,24)25/h3-6,13-15H,7-12H2,1-2H3
• InChIKey: SOLHIGJRMRELTL-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 75.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide (CID 142414076) is N-[[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is CC(c1ccc2c(c1)OCC2)N1CCN(c2ccc(S(C)(=O)=NC(=O)C(F)(F)F)cn2)CC1.

What is the InChIKey of N-[[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

The InChIKey is SOLHIGJRMRELTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3S/c1-15(17-4-3-16-7-12-32-19(16)13-17)28-8-10-29(11-9-28)20-6-5-18(14-26-20)33(2,31)27-21(30)22(23,24)25/h3-6,13-15H,7-12H2,1-2H3.

What are the key properties of N-[[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide?

N-[[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide has a molecular weight of 482.53 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 142414076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).