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

C42H56N8O4S2 — CID 158044125

IUPAC[6-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane;[6-[4-[(1S)-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@@H](C)c3ccc4c(c3)OCC4)CC2)nc1.CN=S(C)(=O)c1ccc(N2CCN([C@H](C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/2C21H28N4O2S/c2*1-16(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/h2*4-7,14-16H,8-13H2,1-3H3/t2*16-,28?/m10/s1
InChIKeyFIRXGSKGAGSHPC-CVUAKZPRSA-N
MW801.10 g/mol
LogP5.97
Rot. Bonds8

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

[6-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane;[6-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane (PubChem CID 158044125) has the molecular formula C42H56N8O4S2 and a molecular weight of 801.10 g/mol. Its IUPAC name is [6-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane;[6-[4-[(1S)-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-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane;[6-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane
PubChem CID158044125
Molecular FormulaC42H56N8O4S2
Molecular Weight801.10 g/mol
Exact Mass800.39
IUPAC Name[6-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane;[6-[4-[(1S)-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@@H](C)c3ccc4c(c3)OCC4)CC2)nc1.CN=S(C)(=O)c1ccc(N2CCN([C@H](C)c3ccc4c(c3)OCC4)CC2)nc1
InChIInChI=1S/2C21H28N4O2S/c2*1-16(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/h2*4-7,14-16H,8-13H2,1-3H3/t2*16-,28?/m10/s1
InChIKeyFIRXGSKGAGSHPC-CVUAKZPRSA-N
XLogP5.97
TPSA116.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.10
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [6-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane;[6-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane with MolForge

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Launch Full Analysis

Related Compounds

1-[1-(2,3-Dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfonyl-2-pyridinyl)piperazine
CID 130377154
US11261183, Example 7
CID 137514183
US11261183, Example 18
CID 142413949
US11261183, Example 6
CID 142414003
US11261183, Example 8
CID 142414077
US11261183, Example 19
CID 142414088
US11261183, Example 20
CID 142414110
N-[[6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-lambda6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 142414076
N-[[6-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-lambda6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 153306297
N-[[6-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-oxo-lambda6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 153406804
1-[1-(2,3-Dihydro-1-benzofuran-6-yl)ethyl]-4-(5-methylsulfanyl-2-pyridinyl)piperazine
CID 130377160
6-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-2-[(5-methylsulfonyl-2-pyridinyl)oxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 137545808

Frequently Asked Questions

What is the IUPAC name of [6-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane;[6-[4-[(1S)-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-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane;[6-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane (CID 158044125) is [6-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane;[6-[4-[(1S)-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-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane;[6-[4-[(1S)-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-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane;[6-[4-[(1S)-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@@H](C)c3ccc4c(c3)OCC4)CC2)nc1.CN=S(C)(=O)c1ccc(N2CCN([C@H](C)c3ccc4c(c3)OCC4)CC2)nc1.
What is the InChIKey of [6-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane;[6-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane?
The InChIKey is FIRXGSKGAGSHPC-CVUAKZPRSA-N. The full InChI is InChI=1S/2C21H28N4O2S/c2*1-16(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/h2*4-7,14-16H,8-13H2,1-3H3/t2*16-,28?/m10/s1.
What are the key properties of [6-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane;[6-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane?
[6-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane;[6-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane has a molecular weight of 801.10 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane;[6-[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-3-pyridinyl]-methyl-methylimino-oxo-λ6-sulfane is sourced from PubChem (CID 158044125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).