3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid

C20H13F2N3O6S — CID 155479028

IUPAC3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid
SMILESO=C(O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C20H13F2N3O6S/c21-20(22)30-13-8-4-7-11(17(13)31-20)14-15(25-32-24-14)18(27)23-12(16(26)19(28)29)9-10-5-2-1-3-6-10/h1-8,12H,9H2,(H,23,27)(H,28,29)
InChIKeyQOVSLJBCJQCUHU-UHFFFAOYSA-N
MW461.40 g/mol
LogP2.52
Rot. Bonds7

About 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid

3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid (PubChem CID 155479028) has the molecular formula C20H13F2N3O6S and a molecular weight of 461.40 g/mol. Its IUPAC name is 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid
PubChem CID155479028
Molecular FormulaC20H13F2N3O6S
Molecular Weight461.40 g/mol
Exact Mass461.05
IUPAC Name3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid
SMILESO=C(O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C20H13F2N3O6S/c21-20(22)30-13-8-4-7-11(17(13)31-20)14-15(25-32-24-14)18(27)23-12(16(26)19(28)29)9-10-5-2-1-3-6-10/h1-8,12H,9H2,(H,23,27)(H,28,29)
InChIKeyQOVSLJBCJQCUHU-UHFFFAOYSA-N
XLogP2.52
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
acetylene;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2-oxazole-4-carboxamide
CID 153385918
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
N-(3,4-dioxo-1-phenylpentan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide
CID 159069151
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-[1-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 118296365
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
N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide
CID 153385303
methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid
CID 163483257
N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide
CID 147196611

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid?
The IUPAC name of 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid (CID 155479028) is 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid?
The canonical SMILES for 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid is O=C(O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1cccc2c1OC(F)(F)O2.
What is the InChIKey of 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid?
The InChIKey is QOVSLJBCJQCUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O6S/c21-20(22)30-13-8-4-7-11(17(13)31-20)14-15(25-32-24-14)18(27)23-12(16(26)19(28)29)9-10-5-2-1-3-6-10/h1-8,12H,9H2,(H,23,27)(H,28,29).
What are the key properties of 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid?
3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid has a molecular weight of 461.40 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2,5-thiadiazole-3-carbonyl]amino]-2-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 155479028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).