4-(4-fluorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide

C21H19FN2O3S — CID 2385293

IUPAC4-(4-fluorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide
SMILESCOc1ccc(-c2nc(NC(=O)CCC(=O)c3ccc(F)cc3)sc2C)cc1
InChIInChI=1S/C21H19FN2O3S/c1-13-20(15-5-9-17(27-2)10-6-15)24-21(28-13)23-19(26)12-11-18(25)14-3-7-16(22)8-4-14/h3-10H,11-12H2,1-2H3,(H,23,24,26)
InChIKeyCYRZCMBLKZQOMB-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.87
Rot. Bonds7

About 4-(4-fluorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide

4-(4-fluorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide (PubChem CID 2385293) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide
PubChem CID2385293
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name4-(4-fluorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide
SMILESCOc1ccc(-c2nc(NC(=O)CCC(=O)c3ccc(F)cc3)sc2C)cc1
InChIInChI=1S/C21H19FN2O3S/c1-13-20(15-5-9-17(27-2)10-6-15)24-21(28-13)23-19(26)12-11-18(25)14-3-7-16(22)8-4-14/h3-10H,11-12H2,1-2H3,(H,23,24,26)
InChIKeyCYRZCMBLKZQOMB-UHFFFAOYSA-N
XLogP4.87
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide (CID 2385293) is 4-(4-fluorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide is COc1ccc(-c2nc(NC(=O)CCC(=O)c3ccc(F)cc3)sc2C)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide?
The InChIKey is CYRZCMBLKZQOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-13-20(15-5-9-17(27-2)10-6-15)24-21(28-13)23-19(26)12-11-18(25)14-3-7-16(22)8-4-14/h3-10H,11-12H2,1-2H3,(H,23,24,26).
What are the key properties of 4-(4-fluorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide?
4-(4-fluorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide has a molecular weight of 398.46 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 2385293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).