N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide

C21H16FN5O3S — CID 39991303

IUPACN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)Cn3ncc4ccccc4c3=O)n2)c(F)c1
InChIInChI=1S/C21H16FN5O3S/c1-12(28)24-14-6-7-16(17(22)8-14)18-11-31-21(25-18)26-19(29)10-27-20(30)15-5-3-2-4-13(15)9-23-27/h2-9,11H,10H2,1H3,(H,24,28)(H,25,26,29)
InChIKeyKJUXBHSSABHLKA-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.26
Rot. Bonds5

About N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide

N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide (PubChem CID 39991303) has the molecular formula C21H16FN5O3S and a molecular weight of 437.46 g/mol. Its IUPAC name is N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
PubChem CID39991303
Molecular FormulaC21H16FN5O3S
Molecular Weight437.46 g/mol
Exact Mass437.10
IUPAC NameN-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
SMILESCC(=O)Nc1ccc(-c2csc(NC(=O)Cn3ncc4ccccc4c3=O)n2)c(F)c1
InChIInChI=1S/C21H16FN5O3S/c1-12(28)24-14-6-7-16(17(22)8-14)18-11-31-21(25-18)26-19(29)10-27-20(30)15-5-3-2-4-13(15)9-23-27/h2-9,11H,10H2,1H3,(H,24,28)(H,25,26,29)
InChIKeyKJUXBHSSABHLKA-UHFFFAOYSA-N
XLogP3.26
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 24556483
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(phenylcarbamoylamino)propanamide
CID 55461133
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 17404298
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 55813699
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-N',N'-diethylpentanediamide
CID 56521368
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 55460596
N-[3-fluoro-4-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 9356323
trans-(1R,2R)-N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 40856431
N-[2-[[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]cyclopentanecarboxamide
CID 55649957
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-(2-nitroanilino)propanamide
CID 16962407
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-N',N'-dipropylpentanediamide
CID 56549898
4-oxo-3-[2-oxo-2-[[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]amino]ethyl]phthalazine-1-carboxylic acid
CID 16539232

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide?
The IUPAC name of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide (CID 39991303) is N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide.
What is the SMILES notation for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide?
The canonical SMILES for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide is CC(=O)Nc1ccc(-c2csc(NC(=O)Cn3ncc4ccccc4c3=O)n2)c(F)c1.
What is the InChIKey of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide?
The InChIKey is KJUXBHSSABHLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O3S/c1-12(28)24-14-6-7-16(17(22)8-14)18-11-31-21(25-18)26-19(29)10-27-20(30)15-5-3-2-4-13(15)9-23-27/h2-9,11H,10H2,1H3,(H,24,28)(H,25,26,29).
What are the key properties of N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide?
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide has a molecular weight of 437.46 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-2-(1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 39991303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).