N'-(2,3-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide

C22H22FN3O2S — CID 7216509

IUPACN'-(2,3-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide
SMILESCc1cccc(NC(=O)C(=O)NCCc2sc(-c3ccc(F)cc3)nc2C)c1C
InChIInChI=1S/C22H22FN3O2S/c1-13-5-4-6-18(14(13)2)26-21(28)20(27)24-12-11-19-15(3)25-22(29-19)16-7-9-17(23)10-8-16/h4-10H,11-12H2,1-3H3,(H,24,27)(H,26,28)
InChIKeyDGAWFPZDSPKVLA-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.17
Rot. Bonds5

About N'-(2,3-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide

N'-(2,3-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide (PubChem CID 7216509) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is N'-(2,3-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(2,3-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide
PubChem CID7216509
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC NameN'-(2,3-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide
SMILESCc1cccc(NC(=O)C(=O)NCCc2sc(-c3ccc(F)cc3)nc2C)c1C
InChIInChI=1S/C22H22FN3O2S/c1-13-5-4-6-18(14(13)2)26-21(28)20(27)24-12-11-19-15(3)25-22(29-19)16-7-9-17(23)10-8-16/h4-10H,11-12H2,1-3H3,(H,24,27)(H,26,28)
InChIKeyDGAWFPZDSPKVLA-UHFFFAOYSA-N
XLogP4.17
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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
N-(2,4-difluorophenyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 1486906
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 2621084
N1-(2,5-dimethylphenyl)-N2-(2-(2-(3-fluorophenyl)thiazol-4-yl)ethyl)oxalamide
CID 7216690
N'-(2,6-Dimethylphenyl)-N-{2-[2-(4-methylphenyl)-1,3-thiazol-4-YL]ethyl}ethanediamide
CID 7287552
2-(4-fluorophenyl)-N-{2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl}acetamide
CID 7518163
N1-(3-chloro-4-fluorophenyl)-N2-(2-(4-methyl-2-phenylthiazol-5-yl)ethyl)oxalamide
CID 16031938
N1-(3-acetamidophenyl)-N2-(2-(4-methyl-2-phenylthiazol-5-yl)ethyl)oxalamide
CID 16031939
2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 24978787
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 24979766
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide
CID 24981046

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide?
The IUPAC name of N'-(2,3-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide (CID 7216509) is N'-(2,3-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide.
What is the SMILES notation for N'-(2,3-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide?
The canonical SMILES for N'-(2,3-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide is Cc1cccc(NC(=O)C(=O)NCCc2sc(-c3ccc(F)cc3)nc2C)c1C.
What is the InChIKey of N'-(2,3-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide?
The InChIKey is DGAWFPZDSPKVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-13-5-4-6-18(14(13)2)26-21(28)20(27)24-12-11-19-15(3)25-22(29-19)16-7-9-17(23)10-8-16/h4-10H,11-12H2,1-3H3,(H,24,27)(H,26,28).
What are the key properties of N'-(2,3-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide?
N'-(2,3-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide has a molecular weight of 411.50 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dimethylphenyl)-N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]oxamide is sourced from PubChem (CID 7216509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).