N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

C22H22BrN3O3S — CID 46481530

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-c2nc(C)c(C(=O)NCC(=O)Nc3ccc(Br)cc3C)s2)cc1
InChIInChI=1S/C22H22BrN3O3S/c1-4-29-17-8-5-15(6-9-17)22-25-14(3)20(30-22)21(28)24-12-19(27)26-18-10-7-16(23)11-13(18)2/h5-11H,4,12H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyYGEVSKBYTYLKMP-UHFFFAOYSA-N
MW488.41 g/mol
LogP4.96
Rot. Bonds7

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 46481530) has the molecular formula C22H22BrN3O3S and a molecular weight of 488.41 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID46481530
Molecular FormulaC22H22BrN3O3S
Molecular Weight488.41 g/mol
Exact Mass487.06
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-c2nc(C)c(C(=O)NCC(=O)Nc3ccc(Br)cc3C)s2)cc1
InChIInChI=1S/C22H22BrN3O3S/c1-4-29-17-8-5-15(6-9-17)22-25-14(3)20(30-22)21(28)24-12-19(27)26-18-10-7-16(23)11-13(18)2/h5-11H,4,12H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyYGEVSKBYTYLKMP-UHFFFAOYSA-N
XLogP4.96
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3-bromobenzoyl)amino]ethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 60614790
N-(2-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 119625993
N-(4-bromo-2-methylphenyl)-2-(4-ethoxyphenoxy)acetamide
CID 7613552
N'-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-methyl-2-phenyl-1,3-thiazole-5-carbohydrazide
CID 55616426
(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 26712863
N-(3-amino-2-methylpropyl)-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119997436
N-[2-(2-bromoanilino)-2-oxoethyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24681672
2-(4-ethoxyphenyl)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 51172455
N-(4-bromo-2-methylphenyl)-3-(4-ethoxyanilino)propanamide
CID 109039955
2-(4-ethoxyphenyl)-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 68629951
2-(4-methoxyphenyl)-4-methyl-N-[2-(4-methylphenoxy)ethyl]-1,3-thiazole-5-carboxamide
CID 9456699
2-(4-ethoxyphenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55609741

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 46481530) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is CCOc1ccc(-c2nc(C)c(C(=O)NCC(=O)Nc3ccc(Br)cc3C)s2)cc1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is YGEVSKBYTYLKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3S/c1-4-29-17-8-5-15(6-9-17)22-25-14(3)20(30-22)21(28)24-12-19(27)26-18-10-7-16(23)11-13(18)2/h5-11H,4,12H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 488.41 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46481530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).