[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane

C20H27N5O2S — CID 142414128

IUPAC[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CC)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C20H27N5O2S/c1-3-28(21,26)18-13-22-20(23-14-18)25-9-7-24(8-10-25)15(2)17-5-4-16-6-11-27-19(16)12-17/h4-5,12-15,21H,3,6-11H2,1-2H3
InChIKeyXGDYWXCZQXOYRF-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.72
Rot. Bonds5

About [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane

[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane (PubChem CID 142414128) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane
PubChem CID142414128
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CC)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C20H27N5O2S/c1-3-28(21,26)18-13-22-20(23-14-18)25-9-7-24(8-10-25)15(2)17-5-4-16-6-11-27-19(16)12-17/h4-5,12-15,21H,3,6-11H2,1-2H3
InChIKeyXGDYWXCZQXOYRF-UHFFFAOYSA-N
XLogP2.72
TPSA82.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane?
The IUPAC name of [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane (CID 142414128) is [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane.
What is the SMILES notation for [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane?
The canonical SMILES for [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane is [H]N=S(=O)(CC)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1.
What is the InChIKey of [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane?
The InChIKey is XGDYWXCZQXOYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-3-28(21,26)18-13-22-20(23-14-18)25-9-7-24(8-10-25)15(2)17-5-4-16-6-11-27-19(16)12-17/h4-5,12-15,21H,3,6-11H2,1-2H3.
What are the key properties of [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane?
[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane has a molecular weight of 401.54 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-ethyl-imino-oxo-λ6-sulfane is sourced from PubChem (CID 142414128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).