4-[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one

C20H29N5O4S — CID 41447992

IUPAC4-[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)c2ccccc2N1
InChIInChI=1S/C20H29N5O4S/c26-19-15-25(18-8-4-3-7-17(18)21-19)20(27)16-22-11-13-24(14-12-22)30(28,29)23-9-5-1-2-6-10-23/h3-4,7-8H,1-2,5-6,9-16H2,(H,21,26)
InChIKeyOEXCJPIDTVDXEI-UHFFFAOYSA-N
MW435.55 g/mol
LogP0.71
Rot. Bonds4

About 4-[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 41447992) has the molecular formula C20H29N5O4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID41447992
Molecular FormulaC20H29N5O4S
Molecular Weight435.55 g/mol
Exact Mass435.19
IUPAC Name4-[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)c2ccccc2N1
InChIInChI=1S/C20H29N5O4S/c26-19-15-25(18-8-4-3-7-17(18)21-19)20(27)16-22-11-13-24(14-12-22)30(28,29)23-9-5-1-2-6-10-23/h3-4,7-8H,1-2,5-6,9-16H2,(H,21,26)
InChIKeyOEXCJPIDTVDXEI-UHFFFAOYSA-N
XLogP0.71
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Related Compounds

4-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 126783324
4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 8898891
4-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1,3-dihydroquinoxalin-2-one
CID 16802704
4-[4-(pyrrolidin-1-ylsulfonylmethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
CID 92685302
cyclooctyl-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]azanium
CID 9265031
1-adamantyl-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]azanium
CID 7666372
4-(2-nitrosoacetyl)-1,3-dihydroquinoxalin-2-one
CID 54465544
(3S)-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]piperidine-3-carboxylic acid
CID 119173948
4-(3-cyclohexylpropanoyl)-1,3-dihydroquinoxalin-2-one
CID 26860756
4-[2-[(2R)-2-benzylpyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 32745687
4-[2-(2-benzylpyrrolidin-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 126783225
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7727363

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 41447992) is 4-[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)CN2CCN(S(=O)(=O)N3CCCCCC3)CC2)c2ccccc2N1.
What is the InChIKey of 4-[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is OEXCJPIDTVDXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4S/c26-19-15-25(18-8-4-3-7-17(18)21-19)20(27)16-22-11-13-24(14-12-22)30(28,29)23-9-5-1-2-6-10-23/h3-4,7-8H,1-2,5-6,9-16H2,(H,21,26).
What are the key properties of 4-[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 435.55 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 41447992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).