[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane

C21H28N4O2S — CID 142414003

IUPAC[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CC)c1ccc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C21H28N4O2S/c1-3-28(22,26)19-6-7-21(23-15-19)25-11-9-24(10-12-25)16(2)18-5-4-17-8-13-27-20(17)14-18/h4-7,14-16,22H,3,8-13H2,1-2H3
InChIKeyTXMHDMZUFHAPHR-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.33
Rot. Bonds5

About [6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane

[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane (PubChem CID 142414003) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is [6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane.

Molecular Properties

Compound Name[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
PubChem CID142414003
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CC)c1ccc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C21H28N4O2S/c1-3-28(22,26)19-6-7-21(23-15-19)25-11-9-24(10-12-25)16(2)18-5-4-17-8-13-27-20(17)14-18/h4-7,14-16,22H,3,8-13H2,1-2H3
InChIKeyTXMHDMZUFHAPHR-UHFFFAOYSA-N
XLogP3.33
TPSA69.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane?
The IUPAC name of [6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane (CID 142414003) is [6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane.
What is the SMILES notation for [6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane?
The canonical SMILES for [6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane is [H]N=S(=O)(CC)c1ccc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1.
What is the InChIKey of [6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane?
The InChIKey is TXMHDMZUFHAPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-3-28(22,26)19-6-7-21(23-15-19)25-11-9-24(10-12-25)16(2)18-5-4-17-8-13-27-20(17)14-18/h4-7,14-16,22H,3,8-13H2,1-2H3.
What are the key properties of [6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane?
[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane has a molecular weight of 400.55 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane is sourced from PubChem (CID 142414003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).