N-[5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C19H16N6O4S2 — CID 100510294

IUPACN-[5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)n2)c1
InChIInChI=1S/C19H16N6O4S2/c1-12-6-5-9-14(10-12)16-21-15(29-25-16)11-20-31(27,28)19-24-23-18(30-19)22-17(26)13-7-3-2-4-8-13/h2-10,20H,11H2,1H3,(H,22,23,26)
InChIKeyPQABADXUXYRSIJ-UHFFFAOYSA-N
MW456.51 g/mol
LogP2.63
Rot. Bonds7

About N-[5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100510294) has the molecular formula C19H16N6O4S2 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100510294
Molecular FormulaC19H16N6O4S2
Molecular Weight456.51 g/mol
Exact Mass456.07
IUPAC NameN-[5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)n2)c1
InChIInChI=1S/C19H16N6O4S2/c1-12-6-5-9-14(10-12)16-21-15(29-25-16)11-20-31(27,28)19-24-23-18(30-19)22-17(26)13-7-3-2-4-8-13/h2-10,20H,11H2,1H3,(H,22,23,26)
InChIKeyPQABADXUXYRSIJ-UHFFFAOYSA-N
XLogP2.63
TPSA139.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100572681
N-[5-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100540250
4-chloro-N-[5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100687525
2-chloro-N-[5-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100628997
N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 100605674
N-[5-[(2,4-dichlorophenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 100524820
3-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 110322586
2,4,6-trimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 7680685
2,4-dimethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 110322827
N-[5-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 100515290
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162121
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6459027

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100510294) is N-[5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1cccc(-c2noc(CNS(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)n2)c1.
What is the InChIKey of N-[5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is PQABADXUXYRSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O4S2/c1-12-6-5-9-14(10-12)16-21-15(29-25-16)11-20-31(27,28)19-24-23-18(30-19)22-17(26)13-7-3-2-4-8-13/h2-10,20H,11H2,1H3,(H,22,23,26).
What are the key properties of N-[5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 456.51 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100510294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).