N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide

C22H21BrFN3O2S — CID 24981046

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide
SMILESCc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)s1
InChIInChI=1S/C22H21BrFN3O2S/c1-13-10-16(23)6-9-18(13)26-20(28)12-27(3)21(29)11-19-22(25-14(2)30-19)15-4-7-17(24)8-5-15/h4-10H,11-12H2,1-3H3,(H,26,28)
InChIKeyWRJURAYDDHUFJP-UHFFFAOYSA-N
MW490.40 g/mol
LogP4.97
Rot. Bonds6

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide (PubChem CID 24981046) has the molecular formula C22H21BrFN3O2S and a molecular weight of 490.40 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide
PubChem CID24981046
Molecular FormulaC22H21BrFN3O2S
Molecular Weight490.40 g/mol
Exact Mass489.05
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide
SMILESCc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)s1
InChIInChI=1S/C22H21BrFN3O2S/c1-13-10-16(23)6-9-18(13)26-20(28)12-27(3)21(29)11-19-22(25-14(2)30-19)15-4-7-17(24)8-5-15/h4-10H,11-12H2,1-3H3,(H,26,28)
InChIKeyWRJURAYDDHUFJP-UHFFFAOYSA-N
XLogP4.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide (CID 24981046) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide is Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)s1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide?
The InChIKey is WRJURAYDDHUFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN3O2S/c1-13-10-16(23)6-9-18(13)26-20(28)12-27(3)21(29)11-19-22(25-14(2)30-19)15-4-7-17(24)8-5-15/h4-10H,11-12H2,1-3H3,(H,26,28).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide has a molecular weight of 490.40 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methylacetamide is sourced from PubChem (CID 24981046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).