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

C13H16N4OS — CID 82176853

IUPACN-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nnc(-c2ccc(N)cc2)s1
InChIInChI=1S/C13H16N4OS/c1-13(2,3)11(18)15-12-17-16-10(19-12)8-4-6-9(14)7-5-8/h4-7H,14H2,1-3H3,(H,15,17,18)
InChIKeyMPRLNOQPLVVPQH-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.77
Rot. Bonds2

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

N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (PubChem CID 82176853) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
PubChem CID82176853
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nnc(-c2ccc(N)cc2)s1
InChIInChI=1S/C13H16N4OS/c1-13(2,3)11(18)15-12-17-16-10(19-12)8-4-6-9(14)7-5-8/h4-7H,14H2,1-3H3,(H,15,17,18)
InChIKeyMPRLNOQPLVVPQH-UHFFFAOYSA-N
XLogP2.77
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.77
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

2,2-dimethyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 695206
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 82176854
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
CID 82176847
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
CID 82176839
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-2,2,2-trifluoroacetamide
CID 945350
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 82176843
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 82176851
2,2-dimethyl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 1080990
5-(4-aminophenyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 5270660
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]pyrazine-2-carboxamide
CID 82176848
2-(4-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylpropanamide
CID 82546736
2,2-dimethyl-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 953914

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (CID 82176853) is N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1nnc(-c2ccc(N)cc2)s1.
What is the InChIKey of N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The InChIKey is MPRLNOQPLVVPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-13(2,3)11(18)15-12-17-16-10(19-12)8-4-6-9(14)7-5-8/h4-7H,14H2,1-3H3,(H,15,17,18).
What are the key properties of N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide has a molecular weight of 276.37 g/mol, XLogP of 2.77, 2 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 82176853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).