N-(3,4-dioxo-1-phenylpentan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide

C20H16FN3O3S — CID 159069151

IUPACN-(3,4-dioxo-1-phenylpentan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide
SMILESCC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1cccc(F)c1
InChIInChI=1S/C20H16FN3O3S/c1-12(25)19(26)16(10-13-6-3-2-4-7-13)22-20(27)18-17(23-28-24-18)14-8-5-9-15(21)11-14/h2-9,11,16H,10H2,1H3,(H,22,27)
InChIKeyLITVBPXWJXMEHE-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.84
Rot. Bonds7

About N-(3,4-dioxo-1-phenylpentan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide

N-(3,4-dioxo-1-phenylpentan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide (PubChem CID 159069151) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is N-(3,4-dioxo-1-phenylpentan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dioxo-1-phenylpentan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide
PubChem CID159069151
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC NameN-(3,4-dioxo-1-phenylpentan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide
SMILESCC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1cccc(F)c1
InChIInChI=1S/C20H16FN3O3S/c1-12(25)19(26)16(10-13-6-3-2-4-7-13)22-20(27)18-17(23-28-24-18)14-8-5-9-15(21)11-14/h2-9,11,16H,10H2,1H3,(H,22,27)
InChIKeyLITVBPXWJXMEHE-UHFFFAOYSA-N
XLogP2.84
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide
CID 134397603
N-[4-(2,2-dimethylhydrazinyl)-3,4-dioxo-1-phenylbutan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide
CID 139536074
3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid
CID 155479028
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-benzyl-3-oxo-1H-isoindol-5-yl)-1,2,5-thiadiazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-fluorophenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(3-fluorophenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylphenyl)pyrazole-4-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-phenylpyrazole-4-carboxamide)
CID 167568891
N-[4-amino-3,4-dioxo-1-(1H-pyrrol-2-yl)butan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide
CID 147054726
N-[1-(2,3-dihydro-1H-tetrazol-5-yl)-1-oxo-3-phenylpropan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide;molecular hydrogen
CID 153386027
methyl 2-[(3-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531470
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[4-(3-fluorophenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 134397042
3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(2-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid;methyl 3-[[3-(3-fluorophenyl)-1-methylpyrazole-4-carbonyl]amino]-2-oxo-4-phenylbutanoate;2-oxo-3-[[4-(2-oxo-3H-1,3-benzoxazol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-4-phenylbutanoic acid;2-oxo-4-phenyl-3-[(4-phenyl-1,2,5-thiadiazole-3-carbonyl)amino]butanoic acid
CID 158883453
4-(2-methylfuran-3-yl)-N-[4-(1,3-oxazol-2-ylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,2,5-thiadiazole-3-carboxamide
CID 155478732
N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide
CID 147196611
(2R)-2-benzamido-3-(3-fluorophenyl)propanoic acid
CID 15679298

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dioxo-1-phenylpentan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of N-(3,4-dioxo-1-phenylpentan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide (CID 159069151) is N-(3,4-dioxo-1-phenylpentan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dioxo-1-phenylpentan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for N-(3,4-dioxo-1-phenylpentan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide is CC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1cccc(F)c1.
What is the InChIKey of N-(3,4-dioxo-1-phenylpentan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is LITVBPXWJXMEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c1-12(25)19(26)16(10-13-6-3-2-4-7-13)22-20(27)18-17(23-28-24-18)14-8-5-9-15(21)11-14/h2-9,11,16H,10H2,1H3,(H,22,27).
What are the key properties of N-(3,4-dioxo-1-phenylpentan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide?
N-(3,4-dioxo-1-phenylpentan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dioxo-1-phenylpentan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 159069151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).