N-[5-[[3-(4-tert-butylbenzoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

C21H22N4O4S2 — CID 100577496

IUPACN-[5-[[3-(4-tert-butylbenzoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)s1
InChIInChI=1S/C21H22N4O4S2/c1-13(26)22-19-23-24-20(30-19)31(28,29)25-17-7-5-6-15(12-17)18(27)14-8-10-16(11-9-14)21(2,3)4/h5-12,25H,1-4H3,(H,22,23,26)
InChIKeyXHUWCLDTKZHUFB-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.83
Rot. Bonds6

About N-[5-[[3-(4-tert-butylbenzoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[[3-(4-tert-butylbenzoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 100577496) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[5-[[3-(4-tert-butylbenzoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[3-(4-tert-butylbenzoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID100577496
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC NameN-[5-[[3-(4-tert-butylbenzoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)s1
InChIInChI=1S/C21H22N4O4S2/c1-13(26)22-19-23-24-20(30-19)31(28,29)25-17-7-5-6-15(12-17)18(27)14-8-10-16(11-9-14)21(2,3)4/h5-12,25H,1-4H3,(H,22,23,26)
InChIKeyXHUWCLDTKZHUFB-UHFFFAOYSA-N
XLogP3.83
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze N-[5-[[3-(4-tert-butylbenzoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide 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

N-[3-(4-tert-butylbenzoyl)phenyl]-4-chlorobenzenesulfonamide
CID 92682052
2,2-dimethyl-N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100583010
N-[5-[(2,6-dichlorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110300325
4-(benzenesulfonamido)-N-[3-(4-tert-butylbenzoyl)phenyl]benzamide
CID 92676676
N-[5-[(3-morpholin-4-ylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110362427
N-[5-[[3-(trifluoromethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100546980
N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 43885864
4-methyl-N-[5-[(3-propan-2-yloxyphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100711680
N-[3-(4-tert-butylbenzoyl)phenyl]-1-(2-fluorophenyl)methanesulfonamide
CID 99952589
N-[5-[[3-(methoxymethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100562606
N-[3-(4-tert-butylbenzoyl)phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 92676130
N-[3-(4-tert-butylbenzoyl)phenyl]-3-(methylsulfamoyl)benzamide
CID 100621284

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-tert-butylbenzoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[3-(4-tert-butylbenzoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 100577496) is N-[5-[[3-(4-tert-butylbenzoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[3-(4-tert-butylbenzoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[3-(4-tert-butylbenzoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)s1.
What is the InChIKey of N-[5-[[3-(4-tert-butylbenzoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is XHUWCLDTKZHUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-13(26)22-19-23-24-20(30-19)31(28,29)25-17-7-5-6-15(12-17)18(27)14-8-10-16(11-9-14)21(2,3)4/h5-12,25H,1-4H3,(H,22,23,26).
What are the key properties of N-[5-[[3-(4-tert-butylbenzoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[[3-(4-tert-butylbenzoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 458.57 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(4-tert-butylbenzoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 100577496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).