2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

C21H19F2N3O3S — CID 53169174

IUPAC2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc(CC(=O)Nc3ccc(F)c(F)c3)nc2C)cc1
InChIInChI=1S/C21H19F2N3O3S/c1-12-20(21(28)24-11-13-3-6-15(29-2)7-4-13)30-19(25-12)10-18(27)26-14-5-8-16(22)17(23)9-14/h3-9H,10-11H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyKEVLFRWTVVJELT-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.85
Rot. Bonds7

About 2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 53169174) has the molecular formula C21H19F2N3O3S and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID53169174
Molecular FormulaC21H19F2N3O3S
Molecular Weight431.46 g/mol
Exact Mass431.11
IUPAC Name2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc(CC(=O)Nc3ccc(F)c(F)c3)nc2C)cc1
InChIInChI=1S/C21H19F2N3O3S/c1-12-20(21(28)24-11-13-3-6-15(29-2)7-4-13)30-19(25-12)10-18(27)26-14-5-8-16(22)17(23)9-14/h3-9H,10-11H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyKEVLFRWTVVJELT-UHFFFAOYSA-N
XLogP3.85
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 53169178
2-[2-(3-chloroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 53169176
2-(2-hydrazinyl-2-oxoethyl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 122172016
2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 53169171
2-[(4-chlorophenyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897590
N-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 110374810
2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 9400718
N-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)carbamothioylamino]acetamide
CID 8682019
2-[(4-chlorophenoxy)methyl]-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55797096
5-(3,4-difluoroanilino)-N-[(4-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 109190451
N-[(4-chlorophenyl)methyl]-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936066
N-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 110776473

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 53169174) is 2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc(CNC(=O)c2sc(CC(=O)Nc3ccc(F)c(F)c3)nc2C)cc1.
What is the InChIKey of 2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is KEVLFRWTVVJELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3S/c1-12-20(21(28)24-11-13-3-6-15(29-2)7-4-13)30-19(25-12)10-18(27)26-14-5-8-16(22)17(23)9-14/h3-9H,10-11H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of 2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 431.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 53169174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).