N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide

C19H16N4O3S — CID 134397603

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1ccccc1
InChIInChI=1S/C19H16N4O3S/c20-18(25)17(24)14(11-12-7-3-1-4-8-12)21-19(26)16-15(22-27-23-16)13-9-5-2-6-10-13/h1-10,14H,11H2,(H2,20,25)(H,21,26)
InChIKeyZPLQPVMBYCYEKR-UHFFFAOYSA-N
MW380.43 g/mol
LogP1.60
Rot. Bonds7

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide (PubChem CID 134397603) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide
PubChem CID134397603
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1ccccc1
InChIInChI=1S/C19H16N4O3S/c20-18(25)17(24)14(11-12-7-3-1-4-8-12)21-19(26)16-15(22-27-23-16)13-9-5-2-6-10-13/h1-10,14H,11H2,(H2,20,25)(H,21,26)
InChIKeyZPLQPVMBYCYEKR-UHFFFAOYSA-N
XLogP1.60
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[4-(2,2-dimethylhydrazinyl)-3,4-dioxo-1-phenylbutan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide
CID 139536074
N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide
CID 147196611
N-(3,4-dioxo-1-phenylpentan-2-yl)-4-(3-fluorophenyl)-1,2,5-thiadiazole-3-carboxamide
CID 159069151
N-(4-amino-3,4-dioxo-1-thiophen-2-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide
CID 153385571
N-(4-amino-3,4-dioxo-1-pyridin-2-ylbutan-2-yl)-4-pyridin-3-yl-1,2,5-thiadiazole-3-carboxamide
CID 146713405
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
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 134397788
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 142753650
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-phenyl-1,3-oxazole-4-carboxamide
CID 134397018
N-[4-amino-1-(1-methylpyrrol-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,2,5-thiadiazole-3-carboxamide
CID 147878190

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide (CID 134397603) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1ccccc1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is ZPLQPVMBYCYEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c20-18(25)17(24)14(11-12-7-3-1-4-8-12)21-19(26)16-15(22-27-23-16)13-9-5-2-6-10-13/h1-10,14H,11H2,(H2,20,25)(H,21,26).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 380.43 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-phenyl-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 134397603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).