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

C21H21N5O3S — CID 139536074

IUPACN-[4-(2,2-dimethylhydrazinyl)-3,4-dioxo-1-phenylbutan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide
SMILESCN(C)NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1ccccc1
InChIInChI=1S/C21H21N5O3S/c1-26(2)23-21(29)19(27)16(13-14-9-5-3-6-10-14)22-20(28)18-17(24-30-25-18)15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3,(H,22,28)(H,23,29)
InChIKeyOHTGGIKLDUSMFL-UHFFFAOYSA-N
MW423.50 g/mol
LogP1.71
Rot. Bonds8

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

N-[4-(2,2-dimethylhydrazinyl)-3,4-dioxo-1-phenylbutan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide (PubChem CID 139536074) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[4-(2,2-dimethylhydrazinyl)-3,4-dioxo-1-phenylbutan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,2-dimethylhydrazinyl)-3,4-dioxo-1-phenylbutan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide
PubChem CID139536074
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-[4-(2,2-dimethylhydrazinyl)-3,4-dioxo-1-phenylbutan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide
SMILESCN(C)NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1ccccc1
InChIInChI=1S/C21H21N5O3S/c1-26(2)23-21(29)19(27)16(13-14-9-5-3-6-10-14)22-20(28)18-17(24-30-25-18)15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3,(H,22,28)(H,23,29)
InChIKeyOHTGGIKLDUSMFL-UHFFFAOYSA-N
XLogP1.71
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(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-(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
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
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-thiophen-3-ylbutan-2-yl)-4-pyridin-4-yl-1,2,5-thiadiazole-3-carboxamide
CID 147196611
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-(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)-2-methyl-5-phenyl-1,3-oxazole-4-carboxamide
CID 142317072

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-dimethylhydrazinyl)-3,4-dioxo-1-phenylbutan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of N-[4-(2,2-dimethylhydrazinyl)-3,4-dioxo-1-phenylbutan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide (CID 139536074) is N-[4-(2,2-dimethylhydrazinyl)-3,4-dioxo-1-phenylbutan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for N-[4-(2,2-dimethylhydrazinyl)-3,4-dioxo-1-phenylbutan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for N-[4-(2,2-dimethylhydrazinyl)-3,4-dioxo-1-phenylbutan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide is CN(C)NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1nsnc1-c1ccccc1.
What is the InChIKey of N-[4-(2,2-dimethylhydrazinyl)-3,4-dioxo-1-phenylbutan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is OHTGGIKLDUSMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-26(2)23-21(29)19(27)16(13-14-9-5-3-6-10-14)22-20(28)18-17(24-30-25-18)15-11-7-4-8-12-15/h3-12,16H,13H2,1-2H3,(H,22,28)(H,23,29).
What are the key properties of N-[4-(2,2-dimethylhydrazinyl)-3,4-dioxo-1-phenylbutan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide?
N-[4-(2,2-dimethylhydrazinyl)-3,4-dioxo-1-phenylbutan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-dimethylhydrazinyl)-3,4-dioxo-1-phenylbutan-2-yl]-4-phenyl-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 139536074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).