5-acetamido-N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-hydroxybenzamide

C21H20FN3O3S — CID 86892730

IUPAC5-acetamido-N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-hydroxybenzamide
SMILESCC(=O)Nc1ccc(O)c(C(=O)NC(C)c2sc(-c3ccc(F)cc3)nc2C)c1
InChIInChI=1S/C21H20FN3O3S/c1-11(19-12(2)24-21(29-19)14-4-6-15(22)7-5-14)23-20(28)17-10-16(25-13(3)26)8-9-18(17)27/h4-11,27H,1-3H3,(H,23,28)(H,25,26)
InChIKeyKLJVVFZVEDJPIY-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.41
Rot. Bonds5

About 5-acetamido-N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-hydroxybenzamide

5-acetamido-N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-hydroxybenzamide (PubChem CID 86892730) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 5-acetamido-N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-acetamido-N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-hydroxybenzamide
PubChem CID86892730
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name5-acetamido-N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-hydroxybenzamide
SMILESCC(=O)Nc1ccc(O)c(C(=O)NC(C)c2sc(-c3ccc(F)cc3)nc2C)c1
InChIInChI=1S/C21H20FN3O3S/c1-11(19-12(2)24-21(29-19)14-4-6-15(22)7-5-14)23-20(28)17-10-16(25-13(3)26)8-9-18(17)27/h4-11,27H,1-3H3,(H,23,28)(H,25,26)
InChIKeyKLJVVFZVEDJPIY-UHFFFAOYSA-N
XLogP4.41
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]piperidine-4-carboxamide
CID 119319611
5-acetamido-N-[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-2-hydroxybenzamide
CID 86892732
3-chloro-N-[(1R)-1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]pyridine-4-carboxamide
CID 99812966
N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-5-oxo-4H-pyrazolo[1,5-a]quinazoline-3-carboxamide
CID 136745040
N-[(1R)-1-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]ethyl]thiadiazole-4-carboxamide
CID 95616290
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzamide
CID 47317355
N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]piperidine-2-carboxamide;hydrochloride
CID 119319600
2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylamino]acetonitrile
CID 75521474
(2S)-2-amino-N-[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]propanamide
CID 119320638
2-(4-fluorophenyl)-N-(3-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 78823798
N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120631268
N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]morpholine-2-carboxamide;hydrochloride
CID 119776825

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-hydroxybenzamide?
The IUPAC name of 5-acetamido-N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-hydroxybenzamide (CID 86892730) is 5-acetamido-N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-hydroxybenzamide.
What is the SMILES notation for 5-acetamido-N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-hydroxybenzamide?
The canonical SMILES for 5-acetamido-N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-hydroxybenzamide is CC(=O)Nc1ccc(O)c(C(=O)NC(C)c2sc(-c3ccc(F)cc3)nc2C)c1.
What is the InChIKey of 5-acetamido-N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-hydroxybenzamide?
The InChIKey is KLJVVFZVEDJPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-11(19-12(2)24-21(29-19)14-4-6-15(22)7-5-14)23-20(28)17-10-16(25-13(3)26)8-9-18(17)27/h4-11,27H,1-3H3,(H,23,28)(H,25,26).
What are the key properties of 5-acetamido-N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-hydroxybenzamide?
5-acetamido-N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-hydroxybenzamide has a molecular weight of 413.47 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-hydroxybenzamide is sourced from PubChem (CID 86892730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).