3,3-dimethyl-4-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]-1H-quinoxalin-2-one

C22H21N3O3S — CID 9123392

IUPAC3,3-dimethyl-4-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]-1H-quinoxalin-2-one
SMILESCc1csc(-c2ccc(OCC(=O)N3c4ccccc4NC(=O)C3(C)C)cc2)n1
InChIInChI=1S/C22H21N3O3S/c1-14-13-29-20(23-14)15-8-10-16(11-9-15)28-12-19(26)25-18-7-5-4-6-17(18)24-21(27)22(25,2)3/h4-11,13H,12H2,1-3H3,(H,24,27)
InChIKeyOWKOQAVLKPUFNS-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.26
Rot. Bonds4

About 3,3-dimethyl-4-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]-1H-quinoxalin-2-one

3,3-dimethyl-4-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]-1H-quinoxalin-2-one (PubChem CID 9123392) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]-1H-quinoxalin-2-one
PubChem CID9123392
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name3,3-dimethyl-4-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]-1H-quinoxalin-2-one
SMILESCc1csc(-c2ccc(OCC(=O)N3c4ccccc4NC(=O)C3(C)C)cc2)n1
InChIInChI=1S/C22H21N3O3S/c1-14-13-29-20(23-14)15-8-10-16(11-9-15)28-12-19(26)25-18-7-5-4-6-17(18)24-21(27)22(25,2)3/h4-11,13H,12H2,1-3H3,(H,24,27)
InChIKeyOWKOQAVLKPUFNS-UHFFFAOYSA-N
XLogP4.26
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-4-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]-1H-quinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]imidazolidin-2-one
CID 9123447
4-[2-(3-chloro-4-fluorophenoxy)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8579883
4-[2-(2-ethoxyphenoxy)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7840966
1-methoxy-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propan-2-one
CID 107508099
1-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]butan-2-one
CID 62040002
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 27730702
N-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 9123257
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 41001150
3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
CID 77005623
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2649907
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677024
[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 2482267

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]-1H-quinoxalin-2-one (CID 9123392) is 3,3-dimethyl-4-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]-1H-quinoxalin-2-one is Cc1csc(-c2ccc(OCC(=O)N3c4ccccc4NC(=O)C3(C)C)cc2)n1.
What is the InChIKey of 3,3-dimethyl-4-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]-1H-quinoxalin-2-one?
The InChIKey is OWKOQAVLKPUFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14-13-29-20(23-14)15-8-10-16(11-9-15)28-12-19(26)25-18-7-5-4-6-17(18)24-21(27)22(25,2)3/h4-11,13H,12H2,1-3H3,(H,24,27).
What are the key properties of 3,3-dimethyl-4-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]-1H-quinoxalin-2-one has a molecular weight of 407.50 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 9123392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).