1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone

C23H26N4O3S2 — CID 4996746

IUPAC1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone
SMILESCS(=O)(=O)c1ccc(CN2CCCN(C(=O)CSc3cnc4ccccc4n3)CC2)cc1
InChIInChI=1S/C23H26N4O3S2/c1-32(29,30)19-9-7-18(8-10-19)16-26-11-4-12-27(14-13-26)23(28)17-31-22-15-24-20-5-2-3-6-21(20)25-22/h2-3,5-10,15H,4,11-14,16-17H2,1H3
InChIKeyOZHUIXKAWRLDLF-UHFFFAOYSA-N
MW470.62 g/mol
LogP2.86
Rot. Bonds6

About 1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone

1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone (PubChem CID 4996746) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone
PubChem CID4996746
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC Name1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone
SMILESCS(=O)(=O)c1ccc(CN2CCCN(C(=O)CSc3cnc4ccccc4n3)CC2)cc1
InChIInChI=1S/C23H26N4O3S2/c1-32(29,30)19-9-7-18(8-10-19)16-26-11-4-12-27(14-13-26)23(28)17-31-22-15-24-20-5-2-3-6-21(20)25-22/h2-3,5-10,15H,4,11-14,16-17H2,1H3
InChIKeyOZHUIXKAWRLDLF-UHFFFAOYSA-N
XLogP2.86
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone
CID 3804350
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-quinoxalin-2-ylsulfanylethanone
CID 25491118
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 3849264
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-quinoxalin-2-ylsulfanylacetate
CID 32974533
1-(2-quinoxalin-2-ylsulfanylacetyl)imidazolidin-2-one
CID 34906113
2-(4-ethoxyphenyl)sulfanyl-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55518199
methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate
CID 23906547
2-(4-chlorophenoxy)-2-methyl-1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 23968913
N-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide
CID 86934979
1-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperazine
CID 141118596
2-(3-methylquinoxalin-2-yl)sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 35503083
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 35712168

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone?
The IUPAC name of 1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone (CID 4996746) is 1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone?
The canonical SMILES for 1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone is CS(=O)(=O)c1ccc(CN2CCCN(C(=O)CSc3cnc4ccccc4n3)CC2)cc1.
What is the InChIKey of 1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone?
The InChIKey is OZHUIXKAWRLDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c1-32(29,30)19-9-7-18(8-10-19)16-26-11-4-12-27(14-13-26)23(28)17-31-22-15-24-20-5-2-3-6-21(20)25-22/h2-3,5-10,15H,4,11-14,16-17H2,1H3.
What are the key properties of 1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone?
1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone has a molecular weight of 470.62 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-2-quinoxalin-2-ylsulfanylethanone is sourced from PubChem (CID 4996746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).