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

C22H31N5O3S — CID 153306288

IUPAC[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane
SMILESCOCCN=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C22H31N5O3S/c1-17(19-5-4-18-6-12-30-21(18)14-19)26-8-10-27(11-9-26)22-23-15-20(16-24-22)31(3,28)25-7-13-29-2/h4-5,14-17H,6-13H2,1-3H3
InChIKeyJQFMAYHBAYECCA-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.40
Rot. Bonds7

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

[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane (PubChem CID 153306288) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane
PubChem CID153306288
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane
SMILESCOCCN=S(C)(=O)c1cnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C22H31N5O3S/c1-17(19-5-4-18-6-12-30-21(18)14-19)26-8-10-27(11-9-26)22-23-15-20(16-24-22)31(3,28)25-7-13-29-2/h4-5,14-17H,6-13H2,1-3H3
InChIKeyJQFMAYHBAYECCA-UHFFFAOYSA-N
XLogP2.40
TPSA80.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane?
The IUPAC name of [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane (CID 153306288) is [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-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]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane?
The canonical SMILES for [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane is COCCN=S(C)(=O)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]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane?
The InChIKey is JQFMAYHBAYECCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-17(19-5-4-18-6-12-30-21(18)14-19)26-8-10-27(11-9-26)22-23-15-20(16-24-22)31(3,28)25-7-13-29-2/h4-5,14-17H,6-13H2,1-3H3.
What are the key properties of [2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane?
[2-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane has a molecular weight of 445.59 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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]-(2-methoxyethylimino)-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 153306288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).