N'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide

C21H16FN5O4S — CID 108756241

IUPACN'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1)Nc1ccc(F)cc1
InChIInChI=1S/C21H16FN5O4S/c22-12-5-7-13(8-6-12)23-16(28)9-10-17(29)24-21-26-25-18(32-21)11-27-19(30)14-3-1-2-4-15(14)20(27)31/h1-8H,9-11H2,(H,23,28)(H,24,26,29)
InChIKeyHIYWLWFMAYYXTA-UHFFFAOYSA-N
MW453.46 g/mol
LogP2.83
Rot. Bonds7

About N'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide

N'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide (PubChem CID 108756241) has the molecular formula C21H16FN5O4S and a molecular weight of 453.46 g/mol. Its IUPAC name is N'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide.

Molecular Properties

Compound NameN'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide
PubChem CID108756241
Molecular FormulaC21H16FN5O4S
Molecular Weight453.46 g/mol
Exact Mass453.09
IUPAC NameN'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide
SMILESO=C(CCC(=O)Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1)Nc1ccc(F)cc1
InChIInChI=1S/C21H16FN5O4S/c22-12-5-7-13(8-6-12)23-16(28)9-10-17(29)24-21-26-25-18(32-21)11-27-19(30)14-3-1-2-4-15(14)20(27)31/h1-8H,9-11H2,(H,23,28)(H,24,26,29)
InChIKeyHIYWLWFMAYYXTA-UHFFFAOYSA-N
XLogP2.83
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3764789
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 108756226
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
CID 108732808
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide
CID 108732890
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-methoxyethoxy)acetamide
CID 108732800
4-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 108756210
2-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]isoindole-1,3-dione
CID 80613793
2-(1,3-dioxoisoindol-2-yl)-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 108756238
3-chloro-N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 108756218
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-2-(2-propan-2-ylphenoxy)propanamide
CID 108756274
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-5-oxo-5-phenylpentanamide
CID 108744356
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-2,5-difluorobenzamide
CID 108744401

Frequently Asked Questions

What is the IUPAC name of N'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide?
The IUPAC name of N'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide (CID 108756241) is N'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide.
What is the SMILES notation for N'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide?
The canonical SMILES for N'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide is O=C(CCC(=O)Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1)Nc1ccc(F)cc1.
What is the InChIKey of N'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide?
The InChIKey is HIYWLWFMAYYXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O4S/c22-12-5-7-13(8-6-12)23-16(28)9-10-17(29)24-21-26-25-18(32-21)11-27-19(30)14-3-1-2-4-15(14)20(27)31/h1-8H,9-11H2,(H,23,28)(H,24,26,29).
What are the key properties of N'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide?
N'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide has a molecular weight of 453.46 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3,4-thiadiazol-2-yl]-N-(4-fluorophenyl)butanediamide is sourced from PubChem (CID 108756241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).