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

C21H28N4O2S — CID 142414110

IUPAC[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane
SMILESCN=S(C)(=O)c1ccc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C21H28N4O2S/c1-16(18-5-4-17-8-13-27-20(17)14-18)24-9-11-25(12-10-24)21-7-6-19(15-23-21)28(3,26)22-2/h4-7,14-16H,8-13H2,1-3H3
InChIKeyUSFGASCLQAZIKQ-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.99
Rot. Bonds4

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

[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane (PubChem CID 142414110) 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]-methyl-methylimino-oxo-λ6-sulfane.

Molecular Properties

Compound Name[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane
PubChem CID142414110
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]-methyl-methylimino-oxo-λ6-sulfane
SMILESCN=S(C)(=O)c1ccc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/C21H28N4O2S/c1-16(18-5-4-17-8-13-27-20(17)14-18)24-9-11-25(12-10-24)21-7-6-19(15-23-21)28(3,26)22-2/h4-7,14-16H,8-13H2,1-3H3
InChIKeyUSFGASCLQAZIKQ-UHFFFAOYSA-N
XLogP2.99
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-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 [6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane?
The IUPAC name of [6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane (CID 142414110) is [6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-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]-methyl-methylimino-oxo-λ6-sulfane?
The canonical SMILES for [6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane is CN=S(C)(=O)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]-methyl-methylimino-oxo-λ6-sulfane?
The InChIKey is USFGASCLQAZIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-16(18-5-4-17-8-13-27-20(17)14-18)24-9-11-25(12-10-24)21-7-6-19(15-23-21)28(3,26)22-2/h4-7,14-16H,8-13H2,1-3H3.
What are the key properties of [6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane?
[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane has a molecular weight of 400.55 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 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]-methyl-methylimino-oxo-λ6-sulfane is sourced from PubChem (CID 142414110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).