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

C21H19N3O2S2 — CID 2550860

IUPAC3,3-dimethyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H19N3O2S2/c1-21(2)19(26)22-15-10-6-7-11-17(15)24(21)18(25)13-28-20-23-16(12-27-20)14-8-4-3-5-9-14/h3-12H,13H2,1-2H3,(H,22,26)
InChIKeyHIIQVDTXWQSXES-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.67
Rot. Bonds4

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

3,3-dimethyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one (PubChem CID 2550860) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one
PubChem CID2550860
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name3,3-dimethyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H19N3O2S2/c1-21(2)19(26)22-15-10-6-7-11-17(15)24(21)18(25)13-28-20-23-16(12-27-20)14-8-4-3-5-9-14/h3-12H,13H2,1-2H3,(H,22,26)
InChIKeyHIIQVDTXWQSXES-UHFFFAOYSA-N
XLogP4.67
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 704426
2-Phenyl-N-[2-(1-piperazinyl)phenyl]-4-thiazolecarboxamide
CID 25094945
2-[4-(dimethylamino)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095481
2-(5-phenylthiophen-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 25095741
2-[4-(2-Benzyl)piperazine-1-yl]-N-[4-(2-methylthiazol-4-yl)phenyl]acetamide (5o)
CID 73443010
N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 737888
4-[2-[(4-Phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2448859
4-{2-[4-(4-Chloro-phenyl)-thiazol-2-ylsulfanyl]-acetyl}-3,4-dihydro-1H-quinoxalin-2-one
CID 3223885
N-(2-nitrophenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4783834
N,2-diphenyl-1,3-thiazole-4-carboxamide
CID 2744457
2-[4-(4-Florophenyl)piperazine-1-yl]-4-[4-(2-methylthiazol-4-yl)phenyl]acetamide (5h)
CID 129625899
2-(4-Methylpiperazine-1-yl)-N-[4-(2-methylthiazol-4-yl)phenyl]acetamide (5a)
CID 129625892

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one (CID 2550860) is 3,3-dimethyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one is CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nc(-c2ccccc2)cs1.
What is the InChIKey of 3,3-dimethyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one?
The InChIKey is HIIQVDTXWQSXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-21(2)19(26)22-15-10-6-7-11-17(15)24(21)18(25)13-28-20-23-16(12-27-20)14-8-4-3-5-9-14/h3-12H,13H2,1-2H3,(H,22,26).
What are the key properties of 3,3-dimethyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one has a molecular weight of 409.54 g/mol, XLogP of 4.67, 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-phenyl-1,3-thiazol-2-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 2550860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).