N-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide

C28H26FN3O4S — CID 4968659

IUPACN-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide
SMILESCCc1ccc(-c2nc(NC(=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)sc2C)cc1
InChIInChI=1S/C28H26FN3O4S/c1-4-18-5-7-19(8-6-18)26-17(2)37-28(31-26)32-27(34)20-9-14-23(24(15-20)35-3)36-16-25(33)30-22-12-10-21(29)11-13-22/h5-15H,4,16H2,1-3H3,(H,30,33)(H,31,32,34)
InChIKeyHTDRIMWKGGIHSH-UHFFFAOYSA-N
MW519.60 g/mol
LogP6.10
Rot. Bonds9

About N-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide

N-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide (PubChem CID 4968659) has the molecular formula C28H26FN3O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is N-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide
PubChem CID4968659
Molecular FormulaC28H26FN3O4S
Molecular Weight519.60 g/mol
Exact Mass519.16
IUPAC NameN-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide
SMILESCCc1ccc(-c2nc(NC(=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)sc2C)cc1
InChIInChI=1S/C28H26FN3O4S/c1-4-18-5-7-19(8-6-18)26-17(2)37-28(31-26)32-27(34)20-9-14-23(24(15-20)35-3)36-16-25(33)30-22-12-10-21(29)11-13-22/h5-15H,4,16H2,1-3H3,(H,30,33)(H,31,32,34)
InChIKeyHTDRIMWKGGIHSH-UHFFFAOYSA-N
XLogP6.10
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide?
The IUPAC name of N-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide (CID 4968659) is N-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide.
What is the SMILES notation for N-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide?
The canonical SMILES for N-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide is CCc1ccc(-c2nc(NC(=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)sc2C)cc1.
What is the InChIKey of N-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide?
The InChIKey is HTDRIMWKGGIHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4S/c1-4-18-5-7-19(8-6-18)26-17(2)37-28(31-26)32-27(34)20-9-14-23(24(15-20)35-3)36-16-25(33)30-22-12-10-21(29)11-13-22/h5-15H,4,16H2,1-3H3,(H,30,33)(H,31,32,34).
What are the key properties of N-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide?
N-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide has a molecular weight of 519.60 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide is sourced from PubChem (CID 4968659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).