4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide

C27H24FN3O5S — CID 2471579

IUPAC4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nc(NC(=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)sc2C)cc1
InChIInChI=1S/C27H24FN3O5S/c1-16-25(17-4-11-21(34-2)12-5-17)30-27(37-16)31-26(33)18-6-13-22(23(14-18)35-3)36-15-24(32)29-20-9-7-19(28)8-10-20/h4-14H,15H2,1-3H3,(H,29,32)(H,30,31,33)
InChIKeySLKZSBNPGHDFSQ-UHFFFAOYSA-N
MW521.57 g/mol
LogP5.54
Rot. Bonds9

About 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide

4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide (PubChem CID 2471579) has the molecular formula C27H24FN3O5S and a molecular weight of 521.57 g/mol. Its IUPAC name is 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
PubChem CID2471579
Molecular FormulaC27H24FN3O5S
Molecular Weight521.57 g/mol
Exact Mass521.14
IUPAC Name4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nc(NC(=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)sc2C)cc1
InChIInChI=1S/C27H24FN3O5S/c1-16-25(17-4-11-21(34-2)12-5-17)30-27(37-16)31-26(33)18-6-13-22(23(14-18)35-3)36-15-24(32)29-20-9-7-19(28)8-10-20/h4-14H,15H2,1-3H3,(H,29,32)(H,30,31,33)
InChIKeySLKZSBNPGHDFSQ-UHFFFAOYSA-N
XLogP5.54
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide (CID 2471579) is 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide is COc1ccc(-c2nc(NC(=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)sc2C)cc1.
What is the InChIKey of 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is SLKZSBNPGHDFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O5S/c1-16-25(17-4-11-21(34-2)12-5-17)30-27(37-16)31-26(33)18-6-13-22(23(14-18)35-3)36-15-24(32)29-20-9-7-19(28)8-10-20/h4-14H,15H2,1-3H3,(H,29,32)(H,30,31,33).
What are the key properties of 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide?
4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 521.57 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 2471579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).