N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

C16H14N4OS — CID 82176851

IUPACN-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nnc(-c2ccc(N)cc2)s1
InChIInChI=1S/C16H14N4OS/c1-10-4-2-3-5-13(10)14(21)18-16-20-19-15(22-16)11-6-8-12(17)9-7-11/h2-9H,17H2,1H3,(H,18,20,21)
InChIKeyJEPYRAGBYRJXNA-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.35
Rot. Bonds3

About N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide

N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (PubChem CID 82176851) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
PubChem CID82176851
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC NameN-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1nnc(-c2ccc(N)cc2)s1
InChIInChI=1S/C16H14N4OS/c1-10-4-2-3-5-13(10)14(21)18-16-20-19-15(22-16)11-6-8-12(17)9-7-11/h2-9H,17H2,1H3,(H,18,20,21)
InChIKeyJEPYRAGBYRJXNA-UHFFFAOYSA-N
XLogP3.35
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 79516914
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 82176843
2-bromo-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23969392
2,4-dimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100644344
N-[5-(2-aminopropan-2-yl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 82176766
N-[5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100505726
4-bromo-2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55824791
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 769140
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 82176853
5-(4-aminophenyl)-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 5270668
2-methyl-N-[3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]benzamide
CID 3348952
5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazole-2-sulfonyl chloride
CID 100587660

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The IUPAC name of N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide (CID 82176851) is N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide.
What is the SMILES notation for N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The canonical SMILES for N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1nnc(-c2ccc(N)cc2)s1.
What is the InChIKey of N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
The InChIKey is JEPYRAGBYRJXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-10-4-2-3-5-13(10)14(21)18-16-20-19-15(22-16)11-6-8-12(17)9-7-11/h2-9H,17H2,1H3,(H,18,20,21).
What are the key properties of N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide?
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide has a molecular weight of 310.38 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 82176851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).