N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiadiazole-4-carboxamide

C13H12FN3O2S — CID 75437795

IUPACN-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiadiazole-4-carboxamide
SMILESCC(CC(=O)c1ccc(F)cc1)NC(=O)c1csnn1
InChIInChI=1S/C13H12FN3O2S/c1-8(15-13(19)11-7-20-17-16-11)6-12(18)9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3,(H,15,19)
InChIKeyHVLYQULVOUHMMS-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.07
Rot. Bonds5

About N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiadiazole-4-carboxamide

N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiadiazole-4-carboxamide (PubChem CID 75437795) has the molecular formula C13H12FN3O2S and a molecular weight of 293.32 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiadiazole-4-carboxamide
PubChem CID75437795
Molecular FormulaC13H12FN3O2S
Molecular Weight293.32 g/mol
Exact Mass293.06
IUPAC NameN-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiadiazole-4-carboxamide
SMILESCC(CC(=O)c1ccc(F)cc1)NC(=O)c1csnn1
InChIInChI=1S/C13H12FN3O2S/c1-8(15-13(19)11-7-20-17-16-11)6-12(18)9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3,(H,15,19)
InChIKeyHVLYQULVOUHMMS-UHFFFAOYSA-N
XLogP2.07
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiophene-2-carboxamide
CID 75437787
N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-3-methyl-5-(methylamino)-1,2-thiazole-4-carboxamide
CID 124614619
3-[(4-fluorobenzoyl)amino]butanoic acid
CID 43240591
N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-2-(4-hydroxyphenyl)acetamide
CID 97331214
N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]-1-methylbenzotriazole-5-carboxamide
CID 75437762
N-(4-oxo-4-phenylbutan-2-yl)benzamide
CID 15430092
N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-2-(triazol-1-yl)acetamide
CID 97331218
N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 97331216
N-(1-bromo-4-methylpentan-3-yl)thiadiazole-4-carboxamide
CID 106355309
N-(1-chlorobutan-2-yl)thiadiazole-4-carboxamide
CID 114294773
3-[4-(thiadiazole-4-carbonylamino)phenyl]butanoic acid
CID 104501495
(2S)-2-phenyl-2-(thiadiazole-4-carbonylamino)acetic acid
CID 103804690

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiadiazole-4-carboxamide?
The IUPAC name of N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiadiazole-4-carboxamide (CID 75437795) is N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiadiazole-4-carboxamide is CC(CC(=O)c1ccc(F)cc1)NC(=O)c1csnn1.
What is the InChIKey of N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiadiazole-4-carboxamide?
The InChIKey is HVLYQULVOUHMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2S/c1-8(15-13(19)11-7-20-17-16-11)6-12(18)9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3,(H,15,19).
What are the key properties of N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiadiazole-4-carboxamide?
N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiadiazole-4-carboxamide has a molecular weight of 293.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-4-oxobutan-2-yl]thiadiazole-4-carboxamide is sourced from PubChem (CID 75437795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).