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

C12H14N4OS — CID 82176854

IUPACN-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(-c2ccc(N)cc2)s1
InChIInChI=1S/C12H14N4OS/c1-2-3-10(17)14-12-16-15-11(18-12)8-4-6-9(13)7-5-8/h4-7H,2-3,13H2,1H3,(H,14,16,17)
InChIKeyGCAHGJAKBOWCHM-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.53
Rot. Bonds4

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

N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 82176854) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID82176854
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC NameN-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(-c2ccc(N)cc2)s1
InChIInChI=1S/C12H14N4OS/c1-2-3-10(17)14-12-16-15-11(18-12)8-4-6-9(13)7-5-8/h4-7H,2-3,13H2,1H3,(H,14,16,17)
InChIKeyGCAHGJAKBOWCHM-UHFFFAOYSA-N
XLogP2.53
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.53
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-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 82176867
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-methoxyacetamide
CID 82176847
N-[5-(5-amino-2-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 82176912
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
CID 82176839
N-(5-pyridin-3-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 845637
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 82176853
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]heptanamide
CID 3116147
3-amino-N-[5-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 119325693
5-(4-aminophenyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 5270660
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 82176843
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-ethylphenyl)propanamide
CID 100502315
N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-propylbutanamide
CID 42736433

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 82176854) is N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(-c2ccc(N)cc2)s1.
What is the InChIKey of N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is GCAHGJAKBOWCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-2-3-10(17)14-12-16-15-11(18-12)8-4-6-9(13)7-5-8/h4-7H,2-3,13H2,1H3,(H,14,16,17).
What are the key properties of N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 262.34 g/mol, XLogP of 2.53, 4 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]butanamide is sourced from PubChem (CID 82176854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).